 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_high_re.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_high_re.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-23335.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     23338.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                17-Apr-2020 
 ******************************************
 %chk=crystal_high_re.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -1   -3.03685  -2.91868   2.89666 
 C                    0    -2.44479  -3.81069   1.77364 
 C                    0    -1.22558  -3.18744   1.16234 
 C                    0    -1.09456  -2.2336    0.16996 
 N                    0     0.0757   -3.41255   1.63059 
 C                    0     0.94397  -2.61755   0.93459 
 N                    0     0.26027  -1.86838   0.05335 
 C                    -1   -4.58961  -0.01932   0.97689 
 C                    0    -5.04294   0.93895  -0.16427 
 C                    0    -4.91611   0.33964  -1.59546 
 C                    0    -3.47097   0.03825  -1.97632 
 O                    0    -2.65559   1.0679   -2.12553 
 O                    0    -3.0584   -1.18449  -2.07923 
 C                    -1   -1.80715   3.96781   2.80186 
 C                    0    -1.42475   4.3583    1.33654 
 C                    0    -0.45072   3.39053   0.73512 
 C                    0    -0.6341    2.2715   -0.05675 
 N                    0     0.91593   3.40085   1.04797 
 C                    0     1.51377   2.32228   0.46113 
 N                    0     0.59891   1.6051   -0.21173 
 C                    -1    5.52105   0.168     2.29483 
 C                    0     5.98748  -0.20047   0.85387 
 C                    0     4.86341  -0.26768  -0.14571 
 C                    0     3.49544  -0.35456   0.02563 
 N                    0     5.04188  -0.25195  -1.5377 
 C                    0     3.81754  -0.32824  -2.15112 
 N                    0     2.85342  -0.38877  -1.22399 
 Zn                   0     0.76937  -0.25052  -1.17008 
 H                    0    -3.93785  -3.38301   3.31286 
 H                    0    -3.30949  -1.93385   2.50575 
 H                    0    -2.31909  -2.78155   3.71489 
 H                    0    -3.19635  -3.95931   0.99196 
 H                    0    -2.2119   -4.8098    2.16673 
 H                    0    -1.86722  -1.81435  -0.46196 
 H                    0     0.33236  -4.07747   2.34944 
 H                    0     2.01192  -2.629     1.07516 
 H                    0    -3.95454  -0.82359   0.5846 
 H                    0    -5.4497   -0.49377   1.46497 
 H                    0    -4.02484   0.51138   1.75461 
 H                    0    -6.09091   1.21991  -0.00786 
 H                    0    -4.47877   1.87939  -0.13839 
 H                    0    -5.50622  -0.57602  -1.69101 
 H                    0    -5.3005    1.07025  -2.31862 
 H                    0    -1.73944   2.88583   2.95464 
 H                    0    -2.83554   4.27086   3.02382 
 H                    0    -1.15452   4.45884   3.53297 
 H                    0    -2.3183    4.39212   0.70661 
 H                    0    -1.01036   5.37431   1.31747 
 H                    0    -1.54114   1.92689  -0.53801 
 H                    0     1.38394   4.10572   1.6031 
 H                    0     2.56885   2.11552   0.51798 
 H                    0     4.54602   0.66349   2.30248 
 H                    0     5.45042  -0.72052   2.93035 
 H                    0     6.23471   0.85075   2.76646 
 H                    0     6.50561  -1.16878   0.87688 
 H                    0     6.73945   0.52016   0.50683 
 H                    0     2.93463  -0.38973   0.944 
 H                    0     5.93223  -0.19716  -2.01762 
 H                    0     3.67456  -0.33297  -3.21983 
 O                    0    -0.62921  -0.24695  -2.50924 
 H                    0    -1.28345  -1.0088   -2.55981 
 H                    0    -1.37002   0.54591  -2.4473 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.0368         Frozen                          !
 ! Y1    R(1,-2)                -2.9187         Frozen                          !
 ! Z1    R(1,-3)                 2.8967         Frozen                          !
 ! X8    R(8,-1)                -4.5896         Frozen                          !
 ! Y8    R(8,-2)                -0.0193         Frozen                          !
 ! Z8    R(8,-3)                 0.9769         Frozen                          !
 ! X14   R(14,-1)               -1.8071         Frozen                          !
 ! Y14   R(14,-2)                3.9678         Frozen                          !
 ! Z14   R(14,-3)                2.8019         Frozen                          !
 ! X21   R(21,-1)                5.521          Frozen                          !
 ! Y21   R(21,-2)                0.168          Frozen                          !
 ! Z21   R(21,-3)                2.2948         Frozen                          !
 ! R1    R(1,2)                  1.5516         estimate D2E/DX2                !
 ! R2    R(1,29)                 1.0957         estimate D2E/DX2                !
 ! R3    R(1,30)                 1.0941         estimate D2E/DX2                !
 ! R4    R(1,31)                 1.097          estimate D2E/DX2                !
 ! R5    R(2,3)                  1.4995         estimate D2E/DX2                !
 ! R6    R(2,32)                 1.0945         estimate D2E/DX2                !
 ! R7    R(2,33)                 1.0986         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3827         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4012         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.408          estimate D2E/DX2                !
 ! R11   R(4,34)                 1.0826         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3676         estimate D2E/DX2                !
 ! R13   R(5,35)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3436         estimate D2E/DX2                !
 ! R15   R(6,36)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,28)                 2.0913         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5576         estimate D2E/DX2                !
 ! R18   R(8,37)                 1.0973         estimate D2E/DX2                !
 ! R19   R(8,38)                 1.0969         estimate D2E/DX2                !
 ! R20   R(8,39)                 1.0979         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5568         estimate D2E/DX2                !
 ! R22   R(9,40)                 1.0962         estimate D2E/DX2                !
 ! R23   R(9,41)                 1.097          estimate D2E/DX2                !
 ! R24   R(10,11)                1.5246         estimate D2E/DX2                !
 ! R25   R(10,42)                1.0935         estimate D2E/DX2                !
 ! R26   R(10,43)                1.0975         estimate D2E/DX2                !
 ! R27   R(11,12)                1.3218         estimate D2E/DX2                !
 ! R28   R(11,13)                1.2946         estimate D2E/DX2                !
 ! R29   R(12,62)                1.4243         estimate D2E/DX2                !
 ! R30   R(13,61)                1.8472         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5639         estimate D2E/DX2                !
 ! R32   R(14,44)                1.0948         estimate D2E/DX2                !
 ! R33   R(14,45)                1.0949         estimate D2E/DX2                !
 ! R34   R(14,46)                1.0962         estimate D2E/DX2                !
 ! R35   R(15,16)                1.499          estimate D2E/DX2                !
 ! R36   R(15,47)                1.0938         estimate D2E/DX2                !
 ! R37   R(15,48)                1.0974         estimate D2E/DX2                !
 ! R38   R(16,17)                1.3831         estimate D2E/DX2                !
 ! R39   R(16,18)                1.402          estimate D2E/DX2                !
 ! R40   R(17,20)                1.4101         estimate D2E/DX2                !
 ! R41   R(17,49)                1.0831         estimate D2E/DX2                !
 ! R42   R(18,19)                1.3657         estimate D2E/DX2                !
 ! R43   R(18,50)                1.0119         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3432         estimate D2E/DX2                !
 ! R45   R(19,51)                1.0766         estimate D2E/DX2                !
 ! R46   R(20,28)                2.0954         estimate D2E/DX2                !
 ! R47   R(21,22)                1.5587         estimate D2E/DX2                !
 ! R48   R(21,52)                1.0937         estimate D2E/DX2                !
 ! R49   R(21,53)                1.0947         estimate D2E/DX2                !
 ! R50   R(21,54)                1.0945         estimate D2E/DX2                !
 ! R51   R(22,23)                1.5057         estimate D2E/DX2                !
 ! R52   R(22,55)                1.0985         estimate D2E/DX2                !
 ! R53   R(22,56)                1.0978         estimate D2E/DX2                !
 ! R54   R(23,24)                1.3814         estimate D2E/DX2                !
 ! R55   R(23,25)                1.4035         estimate D2E/DX2                !
 ! R56   R(24,27)                1.4053         estimate D2E/DX2                !
 ! R57   R(24,57)                1.0766         estimate D2E/DX2                !
 ! R58   R(25,26)                1.3715         estimate D2E/DX2                !
 ! R59   R(25,58)                1.0129         estimate D2E/DX2                !
 ! R60   R(26,27)                1.3389         estimate D2E/DX2                !
 ! R61   R(26,59)                1.0782         estimate D2E/DX2                !
 ! R62   R(27,28)                2.0893         estimate D2E/DX2                !
 ! R63   R(28,60)                1.9363         estimate D2E/DX2                !
 ! R64   R(60,61)                1.0055         estimate D2E/DX2                !
 ! R65   R(60,62)                1.0869         estimate D2E/DX2                !
 ! A1    A(2,1,29)             110.1858         estimate D2E/DX2                !
 ! A2    A(2,1,30)             110.7303         estimate D2E/DX2                !
 ! A3    A(2,1,31)             111.2263         estimate D2E/DX2                !
 ! A4    A(29,1,30)            108.1947         estimate D2E/DX2                !
 ! A5    A(29,1,31)            107.9189         estimate D2E/DX2                !
 ! A6    A(30,1,31)            108.4826         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.4911         estimate D2E/DX2                !
 ! A8    A(1,2,32)             109.4489         estimate D2E/DX2                !
 ! A9    A(1,2,33)             110.1661         estimate D2E/DX2                !
 ! A10   A(3,2,32)             108.88           estimate D2E/DX2                !
 ! A11   A(3,2,33)             110.5786         estimate D2E/DX2                !
 ! A12   A(32,2,33)            106.1181         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.0225         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.5103         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.2293         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.2419         estimate D2E/DX2                !
 ! A17   A(3,4,34)             128.2026         estimate D2E/DX2                !
 ! A18   A(7,4,34)             122.5429         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.0358         estimate D2E/DX2                !
 ! A20   A(3,5,35)             125.3318         estimate D2E/DX2                !
 ! A21   A(6,5,35)             125.6092         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.5631         estimate D2E/DX2                !
 ! A23   A(5,6,36)             123.8366         estimate D2E/DX2                !
 ! A24   A(7,6,36)             126.5838         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.899          estimate D2E/DX2                !
 ! A26   A(4,7,28)             118.9051         estimate D2E/DX2                !
 ! A27   A(6,7,28)             133.723          estimate D2E/DX2                !
 ! A28   A(9,8,37)             110.9442         estimate D2E/DX2                !
 ! A29   A(9,8,38)             111.3405         estimate D2E/DX2                !
 ! A30   A(9,8,39)             111.7959         estimate D2E/DX2                !
 ! A31   A(37,8,38)            107.2101         estimate D2E/DX2                !
 ! A32   A(37,8,39)            108.0487         estimate D2E/DX2                !
 ! A33   A(38,8,39)            107.2916         estimate D2E/DX2                !
 ! A34   A(8,9,10)             114.3929         estimate D2E/DX2                !
 ! A35   A(8,9,40)             109.3537         estimate D2E/DX2                !
 ! A36   A(8,9,41)             111.1292         estimate D2E/DX2                !
 ! A37   A(10,9,40)            107.922          estimate D2E/DX2                !
 ! A38   A(10,9,41)            108.0481         estimate D2E/DX2                !
 ! A39   A(40,9,41)            105.5792         estimate D2E/DX2                !
 ! A40   A(9,10,11)            112.5189         estimate D2E/DX2                !
 ! A41   A(9,10,42)            111.0217         estimate D2E/DX2                !
 ! A42   A(9,10,43)            108.7207         estimate D2E/DX2                !
 ! A43   A(11,10,42)           108.9148         estimate D2E/DX2                !
 ! A44   A(11,10,43)           107.3966         estimate D2E/DX2                !
 ! A45   A(42,10,43)           108.1102         estimate D2E/DX2                !
 ! A46   A(10,11,12)           117.3173         estimate D2E/DX2                !
 ! A47   A(10,11,13)           120.5751         estimate D2E/DX2                !
 ! A48   A(12,11,13)           122.0172         estimate D2E/DX2                !
 ! A49   A(11,12,62)           107.2647         estimate D2E/DX2                !
 ! A50   A(11,13,61)           103.7134         estimate D2E/DX2                !
 ! A51   A(15,14,44)           111.2469         estimate D2E/DX2                !
 ! A52   A(15,14,45)           110.5178         estimate D2E/DX2                !
 ! A53   A(15,14,46)           111.5616         estimate D2E/DX2                !
 ! A54   A(44,14,45)           107.659          estimate D2E/DX2                !
 ! A55   A(44,14,46)           108.229          estimate D2E/DX2                !
 ! A56   A(45,14,46)           107.4593         estimate D2E/DX2                !
 ! A57   A(14,15,16)           111.9374         estimate D2E/DX2                !
 ! A58   A(14,15,47)           110.3392         estimate D2E/DX2                !
 ! A59   A(14,15,48)           109.8633         estimate D2E/DX2                !
 ! A60   A(16,15,47)           108.6462         estimate D2E/DX2                !
 ! A61   A(16,15,48)           110.2042         estimate D2E/DX2                !
 ! A62   A(47,15,48)           105.6547         estimate D2E/DX2                !
 ! A63   A(15,16,17)           131.7521         estimate D2E/DX2                !
 ! A64   A(15,16,18)           122.6231         estimate D2E/DX2                !
 ! A65   A(17,16,18)           105.2449         estimate D2E/DX2                !
 ! A66   A(16,17,20)           109.2295         estimate D2E/DX2                !
 ! A67   A(16,17,49)           128.5254         estimate D2E/DX2                !
 ! A68   A(20,17,49)           122.2137         estimate D2E/DX2                !
 ! A69   A(16,18,19)           108.9669         estimate D2E/DX2                !
 ! A70   A(16,18,50)           125.3339         estimate D2E/DX2                !
 ! A71   A(19,18,50)           125.6878         estimate D2E/DX2                !
 ! A72   A(18,19,20)           109.8028         estimate D2E/DX2                !
 ! A73   A(18,19,51)           123.9156         estimate D2E/DX2                !
 ! A74   A(20,19,51)           126.2558         estimate D2E/DX2                !
 ! A75   A(17,20,19)           106.7495         estimate D2E/DX2                !
 ! A76   A(17,20,28)           122.6766         estimate D2E/DX2                !
 ! A77   A(19,20,28)           130.2821         estimate D2E/DX2                !
 ! A78   A(22,21,52)           112.3531         estimate D2E/DX2                !
 ! A79   A(22,21,53)           111.3535         estimate D2E/DX2                !
 ! A80   A(22,21,54)           110.5296         estimate D2E/DX2                !
 ! A81   A(52,21,53)           107.8267         estimate D2E/DX2                !
 ! A82   A(52,21,54)           107.1973         estimate D2E/DX2                !
 ! A83   A(53,21,54)           107.3512         estimate D2E/DX2                !
 ! A84   A(21,22,23)           113.6316         estimate D2E/DX2                !
 ! A85   A(21,22,55)           109.2791         estimate D2E/DX2                !
 ! A86   A(21,22,56)           110.0006         estimate D2E/DX2                !
 ! A87   A(23,22,55)           109.0677         estimate D2E/DX2                !
 ! A88   A(23,22,56)           109.3164         estimate D2E/DX2                !
 ! A89   A(55,22,56)           105.1991         estimate D2E/DX2                !
 ! A90   A(22,23,24)           131.2797         estimate D2E/DX2                !
 ! A91   A(22,23,25)           124.263          estimate D2E/DX2                !
 ! A92   A(24,23,25)           104.4572         estimate D2E/DX2                !
 ! A93   A(23,24,27)           110.0993         estimate D2E/DX2                !
 ! A94   A(23,24,57)           128.5859         estimate D2E/DX2                !
 ! A95   A(27,24,57)           121.3141         estimate D2E/DX2                !
 ! A96   A(23,25,26)           109.2355         estimate D2E/DX2                !
 ! A97   A(23,25,58)           125.6117         estimate D2E/DX2                !
 ! A98   A(26,25,58)           125.1524         estimate D2E/DX2                !
 ! A99   A(25,26,27)           109.6094         estimate D2E/DX2                !
 ! A100  A(25,26,59)           124.1885         estimate D2E/DX2                !
 ! A101  A(27,26,59)           126.2015         estimate D2E/DX2                !
 ! A102  A(24,27,26)           106.5981         estimate D2E/DX2                !
 ! A103  A(24,27,28)           115.5402         estimate D2E/DX2                !
 ! A104  A(26,27,28)           137.1485         estimate D2E/DX2                !
 ! A105  A(7,28,20)            113.4364         estimate D2E/DX2                !
 ! A106  A(7,28,27)            101.9308         estimate D2E/DX2                !
 ! A107  A(7,28,60)            103.3081         estimate D2E/DX2                !
 ! A108  A(20,28,27)            98.7162         estimate D2E/DX2                !
 ! A109  A(20,28,60)           104.8278         estimate D2E/DX2                !
 ! A110  A(27,28,60)           134.6467         estimate D2E/DX2                !
 ! A111  A(28,60,61)           120.2221         estimate D2E/DX2                !
 ! A112  A(28,60,62)           117.0164         estimate D2E/DX2                !
 ! A113  A(61,60,62)            96.4359         estimate D2E/DX2                !
 ! A114  A(13,61,60)           133.1724         estimate D2E/DX2                !
 ! A115  A(12,62,60)           153.5635         estimate D2E/DX2                !
 ! D1    D(29,1,2,3)           178.7639         estimate D2E/DX2                !
 ! D2    D(29,1,2,32)           58.2436         estimate D2E/DX2                !
 ! D3    D(29,1,2,33)          -58.0729         estimate D2E/DX2                !
 ! D4    D(30,1,2,3)            59.1038         estimate D2E/DX2                !
 ! D5    D(30,1,2,32)          -61.4165         estimate D2E/DX2                !
 ! D6    D(30,1,2,33)         -177.733          estimate D2E/DX2                !
 ! D7    D(31,1,2,3)           -61.6022         estimate D2E/DX2                !
 ! D8    D(31,1,2,32)          177.8775         estimate D2E/DX2                !
 ! D9    D(31,1,2,33)           61.561          estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -83.3397         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             90.192          estimate D2E/DX2                !
 ! D12   D(32,2,3,4)            37.5137         estimate D2E/DX2                !
 ! D13   D(32,2,3,5)          -148.9546         estimate D2E/DX2                !
 ! D14   D(33,2,3,4)           153.7326         estimate D2E/DX2                !
 ! D15   D(33,2,3,5)           -32.7357         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.413          estimate D2E/DX2                !
 ! D17   D(2,3,4,34)            -7.8703         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -1.0006         estimate D2E/DX2                !
 ! D19   D(5,3,4,34)           177.7161         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -175.0139         estimate D2E/DX2                !
 ! D21   D(2,3,5,35)             6.6606         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)             -0.0673         estimate D2E/DX2                !
 ! D23   D(4,3,5,35)          -178.3928         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.7194         estimate D2E/DX2                !
 ! D25   D(3,4,7,28)          -171.4527         estimate D2E/DX2                !
 ! D26   D(34,4,7,6)          -177.0844         estimate D2E/DX2                !
 ! D27   D(34,4,7,28)            9.7436         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              1.164          estimate D2E/DX2                !
 ! D29   D(3,5,6,36)          -177.4412         estimate D2E/DX2                !
 ! D30   D(35,5,6,7)           179.4836         estimate D2E/DX2                !
 ! D31   D(35,5,6,36)            0.8784         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -1.7504         estimate D2E/DX2                !
 ! D33   D(5,6,7,28)           169.9693         estimate D2E/DX2                !
 ! D34   D(36,6,7,4)           176.8068         estimate D2E/DX2                !
 ! D35   D(36,6,7,28)          -11.4735         estimate D2E/DX2                !
 ! D36   D(4,7,28,20)           84.3768         estimate D2E/DX2                !
 ! D37   D(4,7,28,27)         -170.529          estimate D2E/DX2                !
 ! D38   D(4,7,28,60)          -28.5255         estimate D2E/DX2                !
 ! D39   D(6,7,28,20)          -86.5669         estimate D2E/DX2                !
 ! D40   D(6,7,28,27)           18.5273         estimate D2E/DX2                !
 ! D41   D(6,7,28,60)          160.5308         estimate D2E/DX2                !
 ! D42   D(37,8,9,10)           18.7108         estimate D2E/DX2                !
 ! D43   D(37,8,9,40)          139.8688         estimate D2E/DX2                !
 ! D44   D(37,8,9,41)         -103.9691         estimate D2E/DX2                !
 ! D45   D(38,8,9,10)         -100.608          estimate D2E/DX2                !
 ! D46   D(38,8,9,40)           20.55           estimate D2E/DX2                !
 ! D47   D(38,8,9,41)          136.7121         estimate D2E/DX2                !
 ! D48   D(39,8,9,10)          139.3973         estimate D2E/DX2                !
 ! D49   D(39,8,9,40)          -99.4447         estimate D2E/DX2                !
 ! D50   D(39,8,9,41)           16.7174         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          -63.7076         estimate D2E/DX2                !
 ! D52   D(8,9,10,42)           58.6545         estimate D2E/DX2                !
 ! D53   D(8,9,10,43)          177.4604         estimate D2E/DX2                !
 ! D54   D(40,9,10,11)         174.348          estimate D2E/DX2                !
 ! D55   D(40,9,10,42)         -63.2899         estimate D2E/DX2                !
 ! D56   D(40,9,10,43)          55.5159         estimate D2E/DX2                !
 ! D57   D(41,9,10,11)          60.6286         estimate D2E/DX2                !
 ! D58   D(41,9,10,42)        -177.0093         estimate D2E/DX2                !
 ! D59   D(41,9,10,43)         -58.2034         estimate D2E/DX2                !
 ! D60   D(9,10,11,12)         -66.9305         estimate D2E/DX2                !
 ! D61   D(9,10,11,13)         109.6802         estimate D2E/DX2                !
 ! D62   D(42,10,11,12)        169.5263         estimate D2E/DX2                !
 ! D63   D(42,10,11,13)        -13.863          estimate D2E/DX2                !
 ! D64   D(43,10,11,12)         52.6734         estimate D2E/DX2                !
 ! D65   D(43,10,11,13)       -130.7159         estimate D2E/DX2                !
 ! D66   D(10,11,12,62)        178.7381         estimate D2E/DX2                !
 ! D67   D(13,11,12,62)          2.1797         estimate D2E/DX2                !
 ! D68   D(10,11,13,61)        179.6913         estimate D2E/DX2                !
 ! D69   D(12,11,13,61)         -3.8604         estimate D2E/DX2                !
 ! D70   D(11,12,62,60)        -16.7501         estimate D2E/DX2                !
 ! D71   D(11,13,61,60)         17.8282         estimate D2E/DX2                !
 ! D72   D(44,14,15,16)        -28.7972         estimate D2E/DX2                !
 ! D73   D(44,14,15,47)         92.3272         estimate D2E/DX2                !
 ! D74   D(44,14,15,48)       -151.575          estimate D2E/DX2                !
 ! D75   D(45,14,15,16)       -148.3372         estimate D2E/DX2                !
 ! D76   D(45,14,15,47)        -27.2128         estimate D2E/DX2                !
 ! D77   D(45,14,15,48)         88.8851         estimate D2E/DX2                !
 ! D78   D(46,14,15,16)         92.1686         estimate D2E/DX2                !
 ! D79   D(46,14,15,47)       -146.7071         estimate D2E/DX2                !
 ! D80   D(46,14,15,48)        -30.6092         estimate D2E/DX2                !
 ! D81   D(14,15,16,17)         94.4112         estimate D2E/DX2                !
 ! D82   D(14,15,16,18)        -77.4094         estimate D2E/DX2                !
 ! D83   D(47,15,16,17)        -27.6869         estimate D2E/DX2                !
 ! D84   D(47,15,16,18)        160.4925         estimate D2E/DX2                !
 ! D85   D(48,15,16,17)       -143.0049         estimate D2E/DX2                !
 ! D86   D(48,15,16,18)         45.1746         estimate D2E/DX2                !
 ! D87   D(15,16,17,20)       -172.2985         estimate D2E/DX2                !
 ! D88   D(15,16,17,49)          9.7304         estimate D2E/DX2                !
 ! D89   D(18,16,17,20)          0.567          estimate D2E/DX2                !
 ! D90   D(18,16,17,49)       -177.4041         estimate D2E/DX2                !
 ! D91   D(15,16,18,19)        173.5749         estimate D2E/DX2                !
 ! D92   D(15,16,18,50)         -7.5948         estimate D2E/DX2                !
 ! D93   D(17,16,18,19)         -0.109          estimate D2E/DX2                !
 ! D94   D(17,16,18,50)        178.7213         estimate D2E/DX2                !
 ! D95   D(16,17,20,19)         -0.8254         estimate D2E/DX2                !
 ! D96   D(16,17,20,28)        173.5524         estimate D2E/DX2                !
 ! D97   D(49,17,20,19)        177.2986         estimate D2E/DX2                !
 ! D98   D(49,17,20,28)         -8.3235         estimate D2E/DX2                !
 ! D99   D(16,18,19,20)         -0.4134         estimate D2E/DX2                !
 ! D100  D(16,18,19,51)        177.8403         estimate D2E/DX2                !
 ! D101  D(50,18,19,20)       -179.2385         estimate D2E/DX2                !
 ! D102  D(50,18,19,51)         -0.9848         estimate D2E/DX2                !
 ! D103  D(18,19,20,17)          0.7518         estimate D2E/DX2                !
 ! D104  D(18,19,20,28)       -173.0427         estimate D2E/DX2                !
 ! D105  D(51,19,20,17)       -177.4511         estimate D2E/DX2                !
 ! D106  D(51,19,20,28)          8.7544         estimate D2E/DX2                !
 ! D107  D(17,20,28,7)         -80.5883         estimate D2E/DX2                !
 ! D108  D(17,20,28,27)        172.2896         estimate D2E/DX2                !
 ! D109  D(17,20,28,60)         31.392          estimate D2E/DX2                !
 ! D110  D(19,20,28,7)          92.3481         estimate D2E/DX2                !
 ! D111  D(19,20,28,27)        -14.7741         estimate D2E/DX2                !
 ! D112  D(19,20,28,60)       -155.6717         estimate D2E/DX2                !
 ! D113  D(52,21,22,23)        -20.6061         estimate D2E/DX2                !
 ! D114  D(52,21,22,55)       -142.667          estimate D2E/DX2                !
 ! D115  D(52,21,22,56)        102.3157         estimate D2E/DX2                !
 ! D116  D(53,21,22,23)        100.4701         estimate D2E/DX2                !
 ! D117  D(53,21,22,55)        -21.5908         estimate D2E/DX2                !
 ! D118  D(53,21,22,56)       -136.6081         estimate D2E/DX2                !
 ! D119  D(54,21,22,23)       -140.2992         estimate D2E/DX2                !
 ! D120  D(54,21,22,55)         97.64           estimate D2E/DX2                !
 ! D121  D(54,21,22,56)        -17.3774         estimate D2E/DX2                !
 ! D122  D(21,22,23,24)        -16.3655         estimate D2E/DX2                !
 ! D123  D(21,22,23,25)        163.6659         estimate D2E/DX2                !
 ! D124  D(55,22,23,24)        105.8124         estimate D2E/DX2                !
 ! D125  D(55,22,23,25)        -74.1562         estimate D2E/DX2                !
 ! D126  D(56,22,23,24)       -139.6622         estimate D2E/DX2                !
 ! D127  D(56,22,23,25)         40.3692         estimate D2E/DX2                !
 ! D128  D(22,23,24,27)        179.9271         estimate D2E/DX2                !
 ! D129  D(22,23,24,57)          0.2423         estimate D2E/DX2                !
 ! D130  D(25,23,24,27)         -0.0997         estimate D2E/DX2                !
 ! D131  D(25,23,24,57)       -179.7845         estimate D2E/DX2                !
 ! D132  D(22,23,25,26)        179.932          estimate D2E/DX2                !
 ! D133  D(22,23,25,58)          0.18           estimate D2E/DX2                !
 ! D134  D(24,23,25,26)         -0.0437         estimate D2E/DX2                !
 ! D135  D(24,23,25,58)       -179.7957         estimate D2E/DX2                !
 ! D136  D(23,24,27,26)          0.2088         estimate D2E/DX2                !
 ! D137  D(23,24,27,28)       -171.7946         estimate D2E/DX2                !
 ! D138  D(57,24,27,26)        179.9204         estimate D2E/DX2                !
 ! D139  D(57,24,27,28)          7.917          estimate D2E/DX2                !
 ! D140  D(23,25,26,27)          0.1783         estimate D2E/DX2                !
 ! D141  D(23,25,26,59)        179.9306         estimate D2E/DX2                !
 ! D142  D(58,25,26,27)        179.9317         estimate D2E/DX2                !
 ! D143  D(58,25,26,59)         -0.316          estimate D2E/DX2                !
 ! D144  D(25,26,27,24)         -0.2335         estimate D2E/DX2                !
 ! D145  D(25,26,27,28)        169.1309         estimate D2E/DX2                !
 ! D146  D(59,26,27,24)       -179.9795         estimate D2E/DX2                !
 ! D147  D(59,26,27,28)        -10.6151         estimate D2E/DX2                !
 ! D148  D(24,27,28,7)         -57.1177         estimate D2E/DX2                !
 ! D149  D(24,27,28,20)         59.2196         estimate D2E/DX2                !
 ! D150  D(24,27,28,60)       -179.7602         estimate D2E/DX2                !
 ! D151  D(26,27,28,7)         134.187          estimate D2E/DX2                !
 ! D152  D(26,27,28,20)       -109.4757         estimate D2E/DX2                !
 ! D153  D(26,27,28,60)         11.5445         estimate D2E/DX2                !
 ! D154  D(7,28,60,61)          -8.7843         estimate D2E/DX2                !
 ! D155  D(7,28,60,62)         107.4879         estimate D2E/DX2                !
 ! D156  D(20,28,60,61)       -127.8232         estimate D2E/DX2                !
 ! D157  D(20,28,60,62)        -11.551          estimate D2E/DX2                !
 ! D158  D(27,28,60,61)        113.3723         estimate D2E/DX2                !
 ! D159  D(27,28,60,62)       -130.3555         estimate D2E/DX2                !
 ! D160  D(28,60,61,13)        105.6054         estimate D2E/DX2                !
 ! D161  D(62,60,61,13)        -20.8888         estimate D2E/DX2                !
 ! D162  D(28,60,62,12)       -103.0576         estimate D2E/DX2                !
 ! D163  D(61,60,62,12)         25.7059         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    365 maximum allowed number of steps=    372.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.036846   -2.918678    2.896665
      2          6           0       -2.444793   -3.810695    1.773637
      3          6           0       -1.225582   -3.187435    1.162336
      4          6           0       -1.094564   -2.233600    0.169964
      5          7           0        0.075701   -3.412548    1.630587
      6          6           0        0.943973   -2.617548    0.934587
      7          7           0        0.260265   -1.868383    0.053346
      8          6           0       -4.589605   -0.019324    0.976892
      9          6           0       -5.042935    0.938948   -0.164265
     10          6           0       -4.916108    0.339641   -1.595457
     11          6           0       -3.470965    0.038250   -1.976319
     12          8           0       -2.655589    1.067897   -2.125529
     13          8           0       -3.058399   -1.184490   -2.079229
     14          6           0       -1.807145    3.967808    2.801863
     15          6           0       -1.424754    4.358302    1.336544
     16          6           0       -0.450722    3.390534    0.735124
     17          6           0       -0.634100    2.271495   -0.056752
     18          7           0        0.915927    3.400849    1.047966
     19          6           0        1.513774    2.322283    0.461131
     20          7           0        0.598910    1.605098   -0.211730
     21          6           0        5.521046    0.167996    2.294833
     22          6           0        5.987479   -0.200472    0.853875
     23          6           0        4.863409   -0.267677   -0.145713
     24          6           0        3.495445   -0.354560    0.025633
     25          7           0        5.041879   -0.251949   -1.537702
     26          6           0        3.817545   -0.328240   -2.151119
     27          7           0        2.853422   -0.388770   -1.223987
     28         30           0        0.769366   -0.250520   -1.170076
     29          1           0       -3.937846   -3.383006    3.312859
     30          1           0       -3.309489   -1.933848    2.505745
     31          1           0       -2.319088   -2.781548    3.714888
     32          1           0       -3.196354   -3.959307    0.991955
     33          1           0       -2.211903   -4.809801    2.166729
     34          1           0       -1.867222   -1.814352   -0.461956
     35          1           0        0.332362   -4.077471    2.349436
     36          1           0        2.011920   -2.629005    1.075162
     37          1           0       -3.954543   -0.823594    0.584601
     38          1           0       -5.449704   -0.493766    1.464973
     39          1           0       -4.024839    0.511382    1.754613
     40          1           0       -6.090906    1.219909   -0.007861
     41          1           0       -4.478766    1.879389   -0.138391
     42          1           0       -5.506219   -0.576020   -1.691012
     43          1           0       -5.300495    1.070254   -2.318621
     44          1           0       -1.739439    2.885825    2.954639
     45          1           0       -2.835542    4.270859    3.023820
     46          1           0       -1.154523    4.458839    3.532975
     47          1           0       -2.318305    4.392121    0.706611
     48          1           0       -1.010356    5.374308    1.317467
     49          1           0       -1.541143    1.926889   -0.538014
     50          1           0        1.383936    4.105716    1.603098
     51          1           0        2.568846    2.115518    0.517984
     52          1           0        4.546023    0.663494    2.302479
     53          1           0        5.450421   -0.720519    2.930355
     54          1           0        6.234711    0.850750    2.766458
     55          1           0        6.505609   -1.168778    0.876875
     56          1           0        6.739449    0.520164    0.506829
     57          1           0        2.934634   -0.389728    0.944005
     58          1           0        5.932232   -0.197160   -2.017618
     59          1           0        3.674558   -0.332966   -3.219826
     60          8           0       -0.629209   -0.246948   -2.509239
     61          1           0       -1.283454   -1.008795   -2.559806
     62          1           0       -1.370021    0.545910   -2.447301
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1681221      0.0990788      0.0851690
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3034.0644340783 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20133 LenP2D=   75852.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.48D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.44766462     A.U. after   13 cycles
            NFock= 13  Conv=0.97D-08     -V/T= 1.9701

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.20874 -19.17167 -19.16838 -14.53285 -14.51076
 Alpha  occ. eigenvalues --  -14.51017 -14.48921 -14.46694 -14.46570 -10.40521
 Alpha  occ. eigenvalues --  -10.38230 -10.38177 -10.37943 -10.36517 -10.35174
 Alpha  occ. eigenvalues --  -10.34669 -10.34509 -10.32687 -10.31609 -10.31370
 Alpha  occ. eigenvalues --  -10.29667 -10.29580 -10.29325 -10.26948 -10.26326
 Alpha  occ. eigenvalues --  -10.24734 -10.24196 -10.23758  -1.17347  -1.14930
 Alpha  occ. eigenvalues --   -1.14797  -1.11700  -1.06984  -1.03123  -1.01318
 Alpha  occ. eigenvalues --   -1.00704  -1.00562  -0.93088  -0.90250  -0.90134
 Alpha  occ. eigenvalues --   -0.86404  -0.84383  -0.83760  -0.83590  -0.77681
 Alpha  occ. eigenvalues --   -0.77154  -0.76065  -0.75142  -0.75038  -0.73979
 Alpha  occ. eigenvalues --   -0.73645  -0.73234  -0.71279  -0.71098  -0.70738
 Alpha  occ. eigenvalues --   -0.70449  -0.70176  -0.70098  -0.69961  -0.68003
 Alpha  occ. eigenvalues --   -0.66657  -0.65695  -0.65454  -0.60401  -0.59825
 Alpha  occ. eigenvalues --   -0.59455  -0.58455  -0.57896  -0.57435  -0.56927
 Alpha  occ. eigenvalues --   -0.56706  -0.56654  -0.56432  -0.55805  -0.54507
 Alpha  occ. eigenvalues --   -0.53873  -0.53789  -0.53497  -0.53260  -0.52668
 Alpha  occ. eigenvalues --   -0.52032  -0.51147  -0.50793  -0.49887  -0.49290
 Alpha  occ. eigenvalues --   -0.48658  -0.48347  -0.47908  -0.47676  -0.47399
 Alpha  occ. eigenvalues --   -0.46704  -0.45992  -0.45692  -0.45025  -0.44945
 Alpha  occ. eigenvalues --   -0.44720  -0.44622  -0.44034  -0.43758  -0.42849
 Alpha  occ. eigenvalues --   -0.41664  -0.41365  -0.40701  -0.39981  -0.39216
 Alpha  occ. eigenvalues --   -0.38995  -0.37699  -0.34727  -0.34496  -0.32903
 Alpha  occ. eigenvalues --   -0.32371  -0.31057
 Alpha virt. eigenvalues --   -0.13386  -0.11863  -0.11200  -0.09891  -0.07599
 Alpha virt. eigenvalues --   -0.07265  -0.06383  -0.05604  -0.04834  -0.04668
 Alpha virt. eigenvalues --   -0.04585  -0.03776  -0.02097  -0.01815  -0.00738
 Alpha virt. eigenvalues --    0.00210   0.01108   0.01661   0.02141   0.02681
 Alpha virt. eigenvalues --    0.03405   0.03677   0.04177   0.04508   0.04570
 Alpha virt. eigenvalues --    0.04943   0.05629   0.06033   0.06626   0.07170
 Alpha virt. eigenvalues --    0.07590   0.07767   0.08024   0.08647   0.08914
 Alpha virt. eigenvalues --    0.09248   0.09623   0.09935   0.10601   0.10728
 Alpha virt. eigenvalues --    0.11068   0.11194   0.11586   0.12136   0.12588
 Alpha virt. eigenvalues --    0.12808   0.13022   0.13313   0.13695   0.14031
 Alpha virt. eigenvalues --    0.14630   0.14693   0.15114   0.15291   0.15706
 Alpha virt. eigenvalues --    0.16358   0.16698   0.17106   0.17202   0.17661
 Alpha virt. eigenvalues --    0.18383   0.18407   0.18860   0.19136   0.19572
 Alpha virt. eigenvalues --    0.20000   0.20078   0.20282   0.20819   0.21224
 Alpha virt. eigenvalues --    0.21379   0.22086   0.22447   0.22743   0.23065
 Alpha virt. eigenvalues --    0.23173   0.23589   0.23835   0.24205   0.24368
 Alpha virt. eigenvalues --    0.24981   0.25754   0.26607   0.26807   0.27255
 Alpha virt. eigenvalues --    0.27734   0.28164   0.28867   0.29291   0.29684
 Alpha virt. eigenvalues --    0.30190   0.30757   0.31009   0.31621   0.32073
 Alpha virt. eigenvalues --    0.32882   0.33295   0.33426   0.34310   0.34570
 Alpha virt. eigenvalues --    0.34907   0.35517   0.36206   0.36470   0.37028
 Alpha virt. eigenvalues --    0.37864   0.37937   0.38447   0.39087   0.39325
 Alpha virt. eigenvalues --    0.40213   0.40759   0.41139   0.41359   0.41669
 Alpha virt. eigenvalues --    0.42342   0.42743   0.43645   0.44033   0.44433
 Alpha virt. eigenvalues --    0.44826   0.45747   0.46061   0.46785   0.47647
 Alpha virt. eigenvalues --    0.48671   0.50214   0.50852   0.51572   0.52547
 Alpha virt. eigenvalues --    0.53344   0.54513   0.55238   0.58133   0.59223
 Alpha virt. eigenvalues --    0.60634   0.62901   0.63733   0.64849   0.66348
 Alpha virt. eigenvalues --    0.69469   0.69676   0.71103   0.72626   0.73115
 Alpha virt. eigenvalues --    0.74228   0.74786   0.76123   0.76237   0.76756
 Alpha virt. eigenvalues --    0.77228   0.80269   0.81400   0.82134   0.83472
 Alpha virt. eigenvalues --    0.84694   0.85881   0.86734   0.87510   0.88591
 Alpha virt. eigenvalues --    0.90025   0.93235   0.94326   0.95021   0.95768
 Alpha virt. eigenvalues --    0.96698   0.97874   0.98093   0.98567   0.98775
 Alpha virt. eigenvalues --    1.00536   1.01560   1.01746   1.02815   1.03166
 Alpha virt. eigenvalues --    1.03308   1.03792   1.04976   1.05322   1.05815
 Alpha virt. eigenvalues --    1.06328   1.06971   1.07314   1.07782   1.08525
 Alpha virt. eigenvalues --    1.09190   1.09237   1.10470   1.12092   1.12950
 Alpha virt. eigenvalues --    1.14255   1.15895   1.16537   1.17162   1.18092
 Alpha virt. eigenvalues --    1.18700   1.20769   1.24240   1.26352   1.28317
 Alpha virt. eigenvalues --    1.30632   1.34288   1.35850   1.37405   1.38205
 Alpha virt. eigenvalues --    1.39190   1.40554   1.41678   1.44108   1.45453
 Alpha virt. eigenvalues --    1.45769   1.47324   1.50226   1.54601   1.55048
 Alpha virt. eigenvalues --    1.63425   1.65092   1.67389   1.75638   1.77301
 Alpha virt. eigenvalues --    1.85016   1.90153   1.97915   8.83018
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.623375
     2  C   -0.449672
     3  C    0.358962
     4  C   -0.341655
     5  N   -0.394517
     6  C   -0.123052
     7  N   -0.318148
     8  C   -0.645546
     9  C   -0.358502
    10  C   -0.400323
    11  C    0.254297
    12  O   -0.510440
    13  O   -0.457680
    14  C   -0.620935
    15  C   -0.460946
    16  C    0.353361
    17  C   -0.346143
    18  N   -0.392705
    19  C   -0.105775
    20  N   -0.316727
    21  C   -0.628152
    22  C   -0.428916
    23  C    0.307577
    24  C   -0.337863
    25  N   -0.379457
    26  C   -0.110611
    27  N   -0.311102
    28  Zn   1.095785
    29  H    0.226382
    30  H    0.243210
    31  H    0.193726
    32  H    0.245203
    33  H    0.200708
    34  H    0.348727
    35  H    0.339298
    36  H    0.269431
    37  H    0.210305
    38  H    0.216600
    39  H    0.191175
    40  H    0.209006
    41  H    0.197620
    42  H    0.208761
    43  H    0.212334
    44  H    0.209344
    45  H    0.234965
    46  H    0.204936
    47  H    0.241502
    48  H    0.213479
    49  H    0.356352
    50  H    0.338992
    51  H    0.273128
    52  H    0.197861
    53  H    0.226314
    54  H    0.235078
    55  H    0.244883
    56  H    0.224972
    57  H    0.300438
    58  H    0.352746
    59  H    0.290644
    60  O   -0.838943
    61  H    0.430202
    62  H    0.442880
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.039943
     2  C   -0.003762
     3  C    0.358962
     4  C    0.007073
     5  N   -0.055220
     6  C    0.146379
     7  N   -0.318148
     8  C   -0.027466
     9  C    0.048124
    10  C    0.020772
    11  C    0.254297
    12  O   -0.510440
    13  O   -0.457680
    14  C    0.028311
    15  C   -0.005966
    16  C    0.353361
    17  C    0.010209
    18  N   -0.053712
    19  C    0.167353
    20  N   -0.316727
    21  C    0.031102
    22  C    0.040939
    23  C    0.307577
    24  C   -0.037425
    25  N   -0.026711
    26  C    0.180033
    27  N   -0.311102
    28  Zn   1.095785
    60  O    0.034138
 Electronic spatial extent (au):  <R**2>=          14207.2194
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             14.6917    Y=              0.2205    Z=              7.5083  Tot=             16.5006
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -87.6973   YY=           -127.3841   ZZ=           -162.4569
   XY=              0.0182   XZ=            -20.4855   YZ=             -3.1694
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.1488   YY=             -1.5380   ZZ=            -36.6108
   XY=              0.0182   XZ=            -20.4855   YZ=             -3.1694
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            406.6198  YYY=             16.8218  ZZZ=            -39.2332  XYY=             12.0518
  XXY=              0.6542  XXZ=            -47.0870  XZZ=             94.2892  YZZ=            -24.3357
  YYZ=            118.8254  XYZ=             19.7581
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7618.7379 YYYY=          -4218.1713 ZZZZ=          -2790.5081 XXXY=            -77.3551
 XXXZ=           -372.6359 YYYX=             67.5679 YYYZ=            -20.1382 ZZZX=           -189.4224
 ZZZY=            -23.0499 XXYY=          -2515.8511 XXZZ=          -1912.4572 YYZZ=          -1130.5706
 XXYZ=            -22.9609 YYXZ=            -41.8341 ZZXY=             -8.8220
 N-N= 3.034064434078D+03 E-N=-9.302045484240D+03  KE= 1.405503439773D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20133 LenP2D=   75852.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000924711   -0.000930457   -0.000347781
      3        6          -0.000851073   -0.001073110    0.000683866
      4        6           0.000410813    0.001938109    0.000961632
      5        7           0.000482907   -0.001806745    0.000001250
      6        6           0.001244827    0.001551226    0.001401765
      7        7          -0.001047813    0.001027667   -0.003502746
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000318009   -0.000024123   -0.000328601
     10        6           0.000166203    0.001513693   -0.001911925
     11        6           0.000176244   -0.001188062    0.004446444
     12        8           0.000494684    0.000524860    0.000071364
     13        8          -0.000687463    0.001910419   -0.000239543
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.001086739    0.000439418    0.000979692
     16        6          -0.000249142    0.000683884    0.002300950
     17        6          -0.000486955   -0.001284295   -0.000464880
     18        7           0.000293279    0.000917820    0.000077822
     19        6           0.002461073   -0.000190191   -0.000253900
     20        7          -0.002675935   -0.001675388   -0.001621840
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000953817    0.000503296    0.000383230
     23        6           0.001043562    0.000326946    0.001301022
     24        6          -0.000909466   -0.000807867    0.000931512
     25        7           0.001266115   -0.001310586   -0.000078345
     26        6          -0.000047438    0.000082237   -0.001201537
     27        7          -0.002608554    0.000820970   -0.000249047
     28       30           0.004092185   -0.000691186    0.003167790
     29        1          -0.000428477   -0.000113746    0.000356153
     30        1           0.000263148   -0.000455733    0.000409143
     31        1           0.000158798    0.000385019    0.000452727
     32        1          -0.000473696    0.000712544   -0.000805818
     33        1           0.000452774    0.000136713    0.000676707
     34        1           0.000430109   -0.000679181    0.000067993
     35        1          -0.000062776   -0.000454210    0.000090698
     36        1           0.000020403    0.000378235   -0.000128895
     37        1           0.000431751    0.000993282   -0.000148392
     38        1          -0.000441930   -0.000563710   -0.000702020
     39        1          -0.000252762    0.000753749    0.000011982
     40        1          -0.001479367   -0.000124562   -0.000152449
     41        1           0.002565533   -0.000757688    0.000180911
     42        1           0.000317849   -0.001529085    0.000993215
     43        1          -0.000702240    0.000443567    0.000407318
     44        1          -0.000769654   -0.000891931   -0.000513693
     45        1          -0.000145286    0.001283684    0.000199892
     46        1           0.001095542   -0.000664340    0.000307422
     47        1          -0.000752911   -0.002216055   -0.000093098
     48        1          -0.000096255    0.001104015    0.000382831
     49        1           0.000753229    0.000244834   -0.000339573
     50        1           0.000135262    0.000339147    0.000260802
     51        1           0.000117931   -0.000385507   -0.000014071
     52        1          -0.000615510    0.001640014   -0.000731829
     53        1          -0.000989553   -0.000621123   -0.000082152
     54        1           0.000835029   -0.000641970    0.000153789
     55        1           0.000447075   -0.000725807    0.000484658
     56        1          -0.000923844    0.001877335   -0.000395631
     57        1           0.000411293    0.000209427    0.000645496
     58        1           0.000500322   -0.000011964   -0.000080361
     59        1          -0.000299837    0.000207492   -0.000118754
     60        8          -0.001799968   -0.001077109   -0.000050612
     61        1           0.002862671    0.000131242   -0.002700350
     62        1          -0.003498862    0.000387207   -0.001355092
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004446444 RMS     0.001091663

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002845221 RMS     0.000678181
 Search for a local minimum.
 Step number   1 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00337
     Eigenvalues ---    0.00402   0.00623   0.00708   0.00826   0.00857
     Eigenvalues ---    0.00923   0.01068   0.01310   0.01340   0.01390
     Eigenvalues ---    0.01463   0.01497   0.01576   0.01612   0.01724
     Eigenvalues ---    0.01782   0.01853   0.01894   0.01907   0.01916
     Eigenvalues ---    0.01945   0.01954   0.02035   0.02151   0.02175
     Eigenvalues ---    0.02217   0.02292   0.02303   0.02309   0.03220
     Eigenvalues ---    0.03750   0.03825   0.04014   0.04122   0.04578
     Eigenvalues ---    0.04665   0.04794   0.04948   0.05252   0.05259
     Eigenvalues ---    0.05316   0.05318   0.05342   0.05415   0.05425
     Eigenvalues ---    0.05457   0.05476   0.05481   0.05544   0.05586
     Eigenvalues ---    0.05760   0.06549   0.08249   0.08601   0.09251
     Eigenvalues ---    0.09325   0.09361   0.09596   0.09663   0.11063
     Eigenvalues ---    0.11442   0.11585   0.12458   0.12478   0.12718
     Eigenvalues ---    0.12817   0.13010   0.13301   0.13762   0.14531
     Eigenvalues ---    0.15942   0.15985   0.15988   0.15989   0.15994
     Eigenvalues ---    0.15995   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16592   0.19196   0.20919
     Eigenvalues ---    0.21394   0.21644   0.22097   0.22286   0.22622
     Eigenvalues ---    0.22756   0.22777   0.22828   0.23361   0.23480
     Eigenvalues ---    0.23507   0.24593   0.24687   0.24736   0.24818
     Eigenvalues ---    0.26382   0.26822   0.26911   0.26991   0.27421
     Eigenvalues ---    0.29591   0.31653   0.31926   0.32072   0.33835
     Eigenvalues ---    0.33853   0.33912   0.33924   0.33960   0.33968
     Eigenvalues ---    0.33984   0.34013   0.34017   0.34032   0.34066
     Eigenvalues ---    0.34106   0.34111   0.34159   0.34258   0.34262
     Eigenvalues ---    0.34277   0.34296   0.34299   0.34344   0.34377
     Eigenvalues ---    0.34385   0.34409   0.35623   0.35678   0.36208
     Eigenvalues ---    0.36332   0.36403   0.36403   0.39227   0.39389
     Eigenvalues ---    0.39752   0.42841   0.42901   0.43047   0.44979
     Eigenvalues ---    0.45287   0.45449   0.45484   0.45591   0.45648
     Eigenvalues ---    0.45700   0.49692   0.49896   0.50136   0.54320
     Eigenvalues ---    0.54409   0.55235   0.58553   0.657031000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.36674408D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05287197 RMS(Int)=  0.00186264
 Iteration  2 RMS(Cart)=  0.00214793 RMS(Int)=  0.00008099
 Iteration  3 RMS(Cart)=  0.00000485 RMS(Int)=  0.00008091
 Iteration  4 RMS(Cart)=  0.00000021 RMS(Int)=  0.00008091
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00036   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00034   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00052   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310   0.00054   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00069   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606   0.00047   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501  -0.00073   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00098   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475   0.00229   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00027   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747   0.00121   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661   0.00090   0.00000   0.00000   0.00000   4.33661
    R1        2.93207   0.00074   0.00000   0.00352   0.00348   2.93555
    R2        2.07062   0.00054   0.00000   0.00155   0.00162   2.07224
    R3        2.06754  -0.00062   0.00000  -0.00179  -0.00184   2.06570
    R4        2.07308   0.00049   0.00000   0.00143   0.00143   2.07451
    R5        2.83372   0.00113   0.00000   0.00451   0.00444   2.83816
    R6        2.06833   0.00080   0.00000   0.00232   0.00232   2.07065
    R7        2.07610   0.00021   0.00000   0.00063   0.00063   2.07672
    R8        2.61286   0.00128   0.00000   0.00326   0.00323   2.61609
    R9        2.64782   0.00128   0.00000   0.00262   0.00264   2.65047
   R10        2.66079  -0.00003   0.00000   0.00055   0.00050   2.66128
   R11        2.04588  -0.00061   0.00000  -0.00169  -0.00169   2.04419
   R12        2.58440   0.00210   0.00000   0.00408   0.00406   2.58846
   R13        1.91296   0.00035   0.00000   0.00076   0.00076   1.91371
   R14        2.53906   0.00132   0.00000   0.00248   0.00244   2.54150
   R15        2.03565   0.00000   0.00000   0.00000   0.00000   2.03565
   R16        3.95194  -0.00069   0.00000  -0.00276  -0.00283   3.94911
   R17        2.94339  -0.00150   0.00000  -0.00634  -0.00626   2.93713
   R18        2.07358  -0.00043   0.00000  -0.00124  -0.00122   2.07235
   R19        2.07275   0.00028   0.00000   0.00081   0.00075   2.07350
   R20        2.07479   0.00024   0.00000   0.00071   0.00071   2.07551
   R21        2.94189  -0.00169   0.00000  -0.00732  -0.00730   2.93459
   R22        2.07151   0.00136   0.00000   0.00395   0.00395   2.07546
   R23        2.07301   0.00067   0.00000   0.00196   0.00196   2.07497
   R24        2.88103  -0.00089   0.00000  -0.00457  -0.00453   2.87650
   R25        2.06646   0.00102   0.00000   0.00294   0.00294   2.06940
   R26        2.07398   0.00027   0.00000   0.00080   0.00080   2.07478
   R27        2.49793  -0.00030   0.00000  -0.00053  -0.00037   2.49756
   R28        2.44637  -0.00108   0.00000  -0.00128  -0.00117   2.44520
   R29        2.69158  -0.00048   0.00000  -0.00557  -0.00557   2.68601
   R30        3.49076   0.00087   0.00000   0.00957   0.00954   3.50029
   R31        2.95540  -0.00255   0.00000  -0.00856  -0.00860   2.94680
   R32        2.06889   0.00076   0.00000   0.00220   0.00221   2.07110
   R33        2.06897   0.00053   0.00000   0.00154   0.00155   2.07052
   R34        2.07143   0.00056   0.00000   0.00162   0.00163   2.07306
   R35        2.83271   0.00028   0.00000   0.00180   0.00179   2.83450
   R36        2.06698   0.00060   0.00000   0.00173   0.00173   2.06871
   R37        2.07385   0.00098   0.00000   0.00285   0.00285   2.07670
   R38        2.61366   0.00123   0.00000   0.00215   0.00216   2.61582
   R39        2.64947   0.00137   0.00000   0.00339   0.00340   2.65286
   R40        2.66473  -0.00051   0.00000  -0.00124  -0.00124   2.66349
   R41        2.04675  -0.00056   0.00000  -0.00155  -0.00155   2.04520
   R42        2.58077   0.00167   0.00000   0.00396   0.00395   2.58473
   R43        1.91231   0.00044   0.00000   0.00096   0.00096   1.91327
   R44        2.53820   0.00156   0.00000   0.00289   0.00288   2.54108
   R45        2.03456   0.00019   0.00000   0.00051   0.00051   2.03508
   R46        3.95978  -0.00160   0.00000  -0.01232  -0.01233   3.94745
   R47        2.94560  -0.00149   0.00000  -0.00621  -0.00618   2.93942
   R48        2.06685   0.00129   0.00000   0.00371   0.00371   2.07056
   R49        2.06865   0.00052   0.00000   0.00150   0.00148   2.07014
   R50        2.06828   0.00021   0.00000   0.00061   0.00061   2.06889
   R51        2.84542  -0.00070   0.00000  -0.00256  -0.00255   2.84287
   R52        2.07578   0.00086   0.00000   0.00252   0.00252   2.07830
   R53        2.07459   0.00072   0.00000   0.00211   0.00211   2.07670
   R54        2.61045   0.00123   0.00000   0.00271   0.00268   2.61313
   R55        2.65218   0.00064   0.00000   0.00113   0.00113   2.65331
   R56        2.65566   0.00132   0.00000   0.00292   0.00293   2.65859
   R57        2.03455   0.00033   0.00000   0.00090   0.00090   2.03545
   R58        2.59182   0.00164   0.00000   0.00293   0.00295   2.59476
   R59        1.91418   0.00048   0.00000   0.00104   0.00104   1.91522
   R60        2.53024   0.00149   0.00000   0.00265   0.00265   2.53289
   R61        2.03758   0.00016   0.00000   0.00043   0.00043   2.03801
   R62        3.94827  -0.00069   0.00000  -0.00562  -0.00563   3.94264
   R63        3.65914   0.00285   0.00000   0.01640   0.01640   3.67553
   R64        1.90010  -0.00190   0.00000  -0.00492  -0.00501   1.89508
   R65        2.05387   0.00236   0.00000   0.00596   0.00587   2.05974
    A1        1.92310   0.00020   0.00000   0.00166   0.00163   1.92474
    A2        1.93261   0.00010   0.00000   0.00030   0.00034   1.93295
    A3        1.94126   0.00038   0.00000   0.00215   0.00216   1.94342
    A4        1.88835  -0.00011   0.00000  -0.00031  -0.00032   1.88803
    A5        1.88354  -0.00024   0.00000  -0.00093  -0.00098   1.88256
    A6        1.89338  -0.00035   0.00000  -0.00303  -0.00300   1.89038
    A7        1.94589   0.00062   0.00000   0.00412   0.00398   1.94987
    A8        1.91024  -0.00020   0.00000  -0.00048  -0.00046   1.90978
    A9        1.92276  -0.00047   0.00000  -0.00508  -0.00501   1.91775
   A10        1.90032  -0.00039   0.00000  -0.00311  -0.00307   1.89724
   A11        1.92996  -0.00015   0.00000  -0.00241  -0.00237   1.92759
   A12        1.85211   0.00058   0.00000   0.00711   0.00709   1.85920
   A13        2.28677  -0.00074   0.00000  -0.00072  -0.00078   2.28599
   A14        2.15566   0.00131   0.00000   0.00392   0.00400   2.15966
   A15        1.83660  -0.00056   0.00000  -0.00264  -0.00268   1.83392
   A16        1.90663   0.00117   0.00000   0.00469   0.00453   1.91116
   A17        2.23756  -0.00072   0.00000  -0.00338  -0.00344   2.23412
   A18        2.13878  -0.00046   0.00000  -0.00181  -0.00187   2.13690
   A19        1.90303  -0.00027   0.00000  -0.00020  -0.00037   1.90267
   A20        2.18745  -0.00004   0.00000  -0.00078  -0.00074   2.18672
   A21        2.19229   0.00031   0.00000   0.00135   0.00139   2.19368
   A22        1.91224   0.00022   0.00000   0.00248   0.00217   1.91441
   A23        2.16136   0.00024   0.00000   0.00068   0.00067   2.16202
   A24        2.20930  -0.00048   0.00000  -0.00377  -0.00377   2.20553
   A25        1.86574  -0.00053   0.00000  -0.00309  -0.00324   1.86250
   A26        2.07529   0.00074   0.00000   0.00490   0.00480   2.08008
   A27        2.33391  -0.00025   0.00000  -0.00392  -0.00381   2.33010
   A28        1.93634  -0.00049   0.00000  -0.00377  -0.00381   1.93253
   A29        1.94326  -0.00026   0.00000  -0.00057  -0.00057   1.94269
   A30        1.95121  -0.00076   0.00000  -0.00494  -0.00498   1.94623
   A31        1.87117   0.00046   0.00000   0.00336   0.00340   1.87456
   A32        1.88580   0.00046   0.00000   0.00087   0.00084   1.88664
   A33        1.87259   0.00070   0.00000   0.00571   0.00575   1.87834
   A34        1.99653  -0.00048   0.00000  -0.00813  -0.00814   1.98839
   A35        1.90858   0.00026   0.00000   0.00293   0.00287   1.91145
   A36        1.93957  -0.00056   0.00000  -0.00770  -0.00769   1.93188
   A37        1.88359  -0.00047   0.00000  -0.00431  -0.00432   1.87927
   A38        1.88579   0.00061   0.00000   0.00306   0.00299   1.88879
   A39        1.84270   0.00075   0.00000   0.01620   0.01622   1.85893
   A40        1.96383   0.00045   0.00000  -0.00632  -0.00625   1.95757
   A41        1.93769  -0.00072   0.00000  -0.00685  -0.00698   1.93072
   A42        1.89753  -0.00036   0.00000   0.00063   0.00065   1.89818
   A43        1.90092  -0.00022   0.00000  -0.00512  -0.00522   1.89570
   A44        1.87442   0.00035   0.00000   0.01067   0.01063   1.88505
   A45        1.88688   0.00056   0.00000   0.00824   0.00826   1.89514
   A46        2.04757   0.00028   0.00000   0.00053  -0.00004   2.04753
   A47        2.10443   0.00006   0.00000   0.00175   0.00107   2.10550
   A48        2.12960  -0.00025   0.00000   0.00103   0.00055   2.13015
   A49        1.87212  -0.00087   0.00000  -0.00638  -0.00640   1.86573
   A50        1.81014   0.00144   0.00000   0.00386   0.00392   1.81406
   A51        1.94162  -0.00048   0.00000  -0.00322  -0.00321   1.93841
   A52        1.92890  -0.00032   0.00000  -0.00173  -0.00173   1.92717
   A53        1.94712   0.00012   0.00000   0.00077   0.00078   1.94790
   A54        1.87900   0.00041   0.00000   0.00244   0.00243   1.88143
   A55        1.88895   0.00014   0.00000   0.00042   0.00041   1.88937
   A56        1.87552   0.00017   0.00000   0.00157   0.00156   1.87708
   A57        1.95368  -0.00038   0.00000  -0.00158  -0.00160   1.95208
   A58        1.92578  -0.00028   0.00000  -0.00482  -0.00482   1.92097
   A59        1.91748  -0.00020   0.00000  -0.00207  -0.00207   1.91541
   A60        1.89623   0.00014   0.00000  -0.00134  -0.00135   1.89488
   A61        1.92343   0.00017   0.00000   0.00027   0.00027   1.92370
   A62        1.84402   0.00062   0.00000   0.01016   0.01016   1.85419
   A63        2.29951  -0.00043   0.00000  -0.00171  -0.00176   2.29775
   A64        2.14018   0.00065   0.00000   0.00475   0.00469   2.14487
   A65        1.83687  -0.00018   0.00000  -0.00119  -0.00121   1.83566
   A66        1.90641   0.00035   0.00000   0.00121   0.00121   1.90762
   A67        2.24319   0.00015   0.00000   0.00126   0.00124   2.24444
   A68        2.13303  -0.00051   0.00000  -0.00279  -0.00280   2.13023
   A69        1.90183  -0.00010   0.00000   0.00047   0.00047   1.90230
   A70        2.18749  -0.00002   0.00000  -0.00064  -0.00064   2.18684
   A71        2.19367   0.00012   0.00000   0.00024   0.00024   2.19391
   A72        1.91642  -0.00053   0.00000  -0.00190  -0.00190   1.91452
   A73        2.16274   0.00058   0.00000   0.00287   0.00287   2.16561
   A74        2.20358  -0.00004   0.00000  -0.00096  -0.00096   2.20262
   A75        1.86313   0.00047   0.00000   0.00136   0.00136   1.86449
   A76        2.14111  -0.00008   0.00000  -0.00233  -0.00232   2.13879
   A77        2.27385  -0.00038   0.00000   0.00100   0.00099   2.27484
   A78        1.96093  -0.00084   0.00000  -0.00565  -0.00567   1.95526
   A79        1.94349   0.00012   0.00000   0.00153   0.00153   1.94502
   A80        1.92910  -0.00036   0.00000  -0.00249  -0.00251   1.92659
   A81        1.88193   0.00045   0.00000   0.00328   0.00330   1.88523
   A82        1.87095   0.00046   0.00000   0.00130   0.00128   1.87223
   A83        1.87363   0.00024   0.00000   0.00249   0.00250   1.87613
   A84        1.98324  -0.00216   0.00000  -0.01308  -0.01311   1.97013
   A85        1.90728   0.00034   0.00000  -0.00086  -0.00092   1.90636
   A86        1.91987   0.00039   0.00000   0.00138   0.00139   1.92126
   A87        1.90359   0.00052   0.00000  -0.00073  -0.00078   1.90281
   A88        1.90793   0.00074   0.00000   0.00308   0.00307   1.91100
   A89        1.83607   0.00036   0.00000   0.01214   0.01213   1.84821
   A90        2.29126  -0.00109   0.00000  -0.00372  -0.00373   2.28754
   A91        2.16880   0.00069   0.00000   0.00206   0.00210   2.17090
   A92        1.82312   0.00040   0.00000   0.00166   0.00160   1.82472
   A93        1.92159   0.00003   0.00000  -0.00055  -0.00059   1.92101
   A94        2.24425  -0.00072   0.00000  -0.00410  -0.00412   2.24013
   A95        2.11733   0.00069   0.00000   0.00459   0.00456   2.12189
   A96        1.90652  -0.00031   0.00000  -0.00163  -0.00171   1.90481
   A97        2.19234   0.00000   0.00000  -0.00012  -0.00014   2.19220
   A98        2.18432   0.00032   0.00000   0.00182   0.00181   2.18613
   A99        1.91305   0.00024   0.00000   0.00156   0.00152   1.91456
   A100       2.16750   0.00015   0.00000   0.00091   0.00092   2.16842
   A101       2.20263  -0.00039   0.00000  -0.00244  -0.00243   2.20020
   A102       1.86049  -0.00035   0.00000  -0.00102  -0.00104   1.85945
   A103       2.01656   0.00040   0.00000   0.00412   0.00407   2.02062
   A104       2.39369  -0.00003   0.00000  -0.00195  -0.00190   2.39180
   A105       1.97984  -0.00015   0.00000  -0.00524  -0.00525   1.97459
   A106       1.77903   0.00007   0.00000   0.00465   0.00467   1.78370
   A107       1.80307   0.00031   0.00000   0.00521   0.00514   1.80820
   A108       1.72292   0.00069   0.00000   0.00866   0.00862   1.73154
   A109       1.82959  -0.00102   0.00000  -0.01072  -0.01074   1.81885
   A110       2.35003   0.00005   0.00000  -0.00406  -0.00400   2.34603
   A111       2.09827   0.00080   0.00000   0.00564   0.00587   2.10414
   A112       2.04232  -0.00102   0.00000  -0.00419  -0.00418   2.03814
   A113       1.68312   0.00026   0.00000  -0.00207  -0.00234   1.68078
   A114       2.32430  -0.00142   0.00000  -0.01365  -0.01390   2.31039
   A115       2.68019   0.00073   0.00000   0.00213   0.00158   2.68177
    D1        3.12002  -0.00004   0.00000   0.00237   0.00238   3.12240
    D2        1.01654   0.00019   0.00000   0.00393   0.00398   1.02052
    D3       -1.01356  -0.00014   0.00000  -0.00146  -0.00145  -1.01502
    D4        1.03156  -0.00010   0.00000   0.00149   0.00151   1.03306
    D5       -1.07192   0.00013   0.00000   0.00306   0.00311  -1.06882
    D6       -3.10203  -0.00019   0.00000  -0.00234  -0.00233  -3.10435
    D7       -1.07516   0.00003   0.00000   0.00367   0.00362  -1.07154
    D8        3.10455   0.00026   0.00000   0.00524   0.00522   3.10977
    D9        1.07444  -0.00006   0.00000  -0.00016  -0.00021   1.07423
   D10       -1.45455  -0.00010   0.00000  -0.01544  -0.01538  -1.46993
   D11        1.57415  -0.00003   0.00000  -0.00799  -0.00797   1.56618
   D12        0.65474  -0.00022   0.00000  -0.01549  -0.01548   0.63926
   D13       -2.59975  -0.00015   0.00000  -0.00805  -0.00807  -2.60781
   D14        2.68314   0.00017   0.00000  -0.01009  -0.01005   2.67309
   D15       -0.57135   0.00025   0.00000  -0.00265  -0.00264  -0.57398
   D16        3.02663   0.00032   0.00000   0.01500   0.01495   3.04158
   D17       -0.13736  -0.00026   0.00000  -0.01050  -0.01049  -0.14785
   D18       -0.01746   0.00016   0.00000   0.00825   0.00825  -0.00922
   D19        3.10173  -0.00042   0.00000  -0.01725  -0.01719   3.08454
   D20       -3.05457   0.00033   0.00000   0.00969   0.00972  -3.04485
   D21        0.11625   0.00002   0.00000  -0.00362  -0.00359   0.11266
   D22       -0.00118   0.00034   0.00000   0.01551   0.01551   0.01433
   D23       -3.11354   0.00004   0.00000   0.00220   0.00219  -3.11135
   D24        0.03001  -0.00062   0.00000  -0.02928  -0.02924   0.00077
   D25       -2.99241  -0.00033   0.00000  -0.01374  -0.01366  -3.00607
   D26       -3.09070  -0.00007   0.00000  -0.00547  -0.00546  -3.09616
   D27        0.17006   0.00022   0.00000   0.01006   0.01012   0.18018
   D28        0.02032  -0.00076   0.00000  -0.03479  -0.03483  -0.01452
   D29       -3.09693  -0.00017   0.00000  -0.00898  -0.00898  -3.10591
   D30        3.13258  -0.00046   0.00000  -0.02148  -0.02149   3.11109
   D31        0.01533   0.00012   0.00000   0.00433   0.00436   0.01969
   D32       -0.03055   0.00085   0.00000   0.03902   0.03897   0.00842
   D33        2.96652   0.00059   0.00000   0.02107   0.02106   2.98759
   D34        3.08586   0.00025   0.00000   0.01240   0.01239   3.09825
   D35       -0.20025   0.00000   0.00000  -0.00555  -0.00551  -0.20576
   D36        1.47265  -0.00085   0.00000  -0.03051  -0.03053   1.44212
   D37       -2.97629  -0.00008   0.00000  -0.02005  -0.02013  -2.99642
   D38       -0.49786   0.00024   0.00000  -0.01857  -0.01854  -0.51640
   D39       -1.51088  -0.00047   0.00000  -0.01028  -0.01026  -1.52114
   D40        0.32336   0.00030   0.00000   0.00019   0.00015   0.32351
   D41        2.80179   0.00061   0.00000   0.00166   0.00174   2.80353
   D42        0.32656   0.00082   0.00000   0.08242   0.08247   0.40904
   D43        2.44117   0.00007   0.00000   0.07345   0.07347   2.51464
   D44       -1.81460   0.00082   0.00000   0.09050   0.09049  -1.72412
   D45       -1.75594   0.00075   0.00000   0.08105   0.08110  -1.67484
   D46        0.35866   0.00000   0.00000   0.07209   0.07209   0.43076
   D47        2.38608   0.00074   0.00000   0.08914   0.08911   2.47519
   D48        2.43294   0.00055   0.00000   0.07754   0.07755   2.51050
   D49       -1.73564  -0.00020   0.00000   0.06858   0.06855  -1.66709
   D50        0.29177   0.00054   0.00000   0.08563   0.08557   0.37734
   D51       -1.11191   0.00004   0.00000  -0.02747  -0.02753  -1.13943
   D52        1.02371  -0.00045   0.00000  -0.04369  -0.04369   0.98003
   D53        3.09727  -0.00043   0.00000  -0.03729  -0.03733   3.05994
   D54        3.04295   0.00037   0.00000  -0.02266  -0.02270   3.02024
   D55       -1.10462  -0.00012   0.00000  -0.03888  -0.03886  -1.14348
   D56        0.96894  -0.00010   0.00000  -0.03248  -0.03251   0.93643
   D57        1.05817  -0.00056   0.00000  -0.04088  -0.04092   1.01725
   D58       -3.08940  -0.00106   0.00000  -0.05710  -0.05708   3.13671
   D59       -1.01584  -0.00103   0.00000  -0.05070  -0.05072  -1.06656
   D60       -1.16816  -0.00114   0.00000  -0.03530  -0.03533  -1.20349
   D61        1.91428   0.00028   0.00000   0.02664   0.02662   1.94090
   D62        2.95879  -0.00037   0.00000  -0.01847  -0.01853   2.94026
   D63       -0.24195   0.00106   0.00000   0.04347   0.04343  -0.19853
   D64        0.91932  -0.00110   0.00000  -0.03130  -0.03133   0.88800
   D65       -2.28142   0.00033   0.00000   0.03064   0.03063  -2.25079
   D66        3.11957   0.00127   0.00000   0.04206   0.04205  -3.12156
   D67        0.03804  -0.00019   0.00000  -0.02086  -0.02086   0.01719
   D68        3.13621  -0.00139   0.00000  -0.03909  -0.03915   3.09705
   D69       -0.06738   0.00012   0.00000   0.02580   0.02577  -0.04160
   D70       -0.29235  -0.00030   0.00000  -0.04988  -0.04973  -0.34207
   D71        0.31116   0.00006   0.00000   0.00419   0.00428   0.31544
   D72       -0.50261  -0.00067   0.00000  -0.12380  -0.12381  -0.62641
   D73        1.61141  -0.00094   0.00000  -0.12991  -0.12991   1.48150
   D74       -2.64548  -0.00047   0.00000  -0.12159  -0.12159  -2.76707
   D75       -2.58897  -0.00066   0.00000  -0.12363  -0.12364  -2.71261
   D76       -0.47495  -0.00093   0.00000  -0.12974  -0.12974  -0.60470
   D77        1.55134  -0.00046   0.00000  -0.12142  -0.12142   1.42992
   D78        1.60864  -0.00073   0.00000  -0.12497  -0.12497   1.48368
   D79       -2.56052  -0.00100   0.00000  -0.13108  -0.13107  -2.69159
   D80       -0.53423  -0.00054   0.00000  -0.12275  -0.12275  -0.65698
   D81        1.64779   0.00034   0.00000   0.02358   0.02360   1.67138
   D82       -1.35105   0.00004   0.00000   0.00379   0.00379  -1.34726
   D83       -0.48323   0.00085   0.00000   0.03159   0.03160  -0.45163
   D84        2.80112   0.00055   0.00000   0.01180   0.01180   2.81292
   D85       -2.49591  -0.00006   0.00000   0.02003   0.02003  -2.47587
   D86        0.78845  -0.00036   0.00000   0.00024   0.00023   0.78867
   D87       -3.00718  -0.00022   0.00000  -0.01033  -0.01029  -3.01747
   D88        0.16983   0.00008   0.00000  -0.00030  -0.00026   0.16957
   D89        0.00990   0.00010   0.00000   0.00733   0.00732   0.01721
   D90       -3.09629   0.00039   0.00000   0.01735   0.01735  -3.07894
   D91        3.02945   0.00004   0.00000   0.00726   0.00730   3.03675
   D92       -0.13255   0.00014   0.00000   0.01079   0.01082  -0.12173
   D93       -0.00190  -0.00015   0.00000  -0.00785  -0.00784  -0.00974
   D94        3.11927  -0.00005   0.00000  -0.00431  -0.00432   3.11495
   D95       -0.01441  -0.00001   0.00000  -0.00421  -0.00420  -0.01861
   D96        3.02906   0.00005   0.00000  -0.00373  -0.00372   3.02534
   D97        3.09445  -0.00027   0.00000  -0.01338  -0.01336   3.08109
   D98       -0.14527  -0.00021   0.00000  -0.01290  -0.01288  -0.15815
   D99       -0.00722   0.00016   0.00000   0.00555   0.00555  -0.00167
   D100       3.10390   0.00010   0.00000   0.00604   0.00604   3.10993
   D101      -3.12830   0.00006   0.00000   0.00201   0.00203  -3.12628
   D102      -0.01719   0.00001   0.00000   0.00250   0.00251  -0.01468
   D103       0.01312  -0.00009   0.00000  -0.00087  -0.00088   0.01225
   D104      -3.02016  -0.00019   0.00000  -0.00114  -0.00116  -3.02132
   D105      -3.09711  -0.00004   0.00000  -0.00146  -0.00146  -3.09856
   D106       0.15279  -0.00014   0.00000  -0.00173  -0.00174   0.15106
   D107      -1.40653   0.00036   0.00000   0.01742   0.01740  -1.38913
   D108       3.00702  -0.00002   0.00000   0.00938   0.00939   3.01641
   D109       0.54789   0.00007   0.00000   0.01500   0.01498   0.56288
   D110       1.61178   0.00050   0.00000   0.01796   0.01796   1.62973
   D111      -0.25786   0.00011   0.00000   0.00992   0.00994  -0.24792
   D112      -2.71698   0.00021   0.00000   0.01555   0.01554  -2.70145
   D113      -0.35965  -0.00089   0.00000  -0.12688  -0.12688  -0.48653
   D114      -2.49001  -0.00033   0.00000  -0.11632  -0.11633  -2.60634
   D115       1.78575  -0.00117   0.00000  -0.13118  -0.13118   1.65456
   D116       1.75353  -0.00081   0.00000  -0.12553  -0.12553   1.62801
   D117      -0.37683  -0.00025   0.00000  -0.11497  -0.11498  -0.49181
   D118      -2.38426  -0.00110   0.00000  -0.12983  -0.12983  -2.51409
   D119      -2.44868  -0.00067   0.00000  -0.12306  -0.12305  -2.57173
   D120       1.70414  -0.00011   0.00000  -0.11250  -0.11250   1.59164
   D121      -0.30329  -0.00095   0.00000  -0.12736  -0.12735  -0.43064
   D122      -0.28563   0.00012   0.00000   0.00999   0.01000  -0.27564
   D123       2.85651   0.00025   0.00000   0.01869   0.01871   2.87522
   D124       1.84677  -0.00054   0.00000  -0.00059  -0.00059   1.84619
   D125      -1.29427  -0.00040   0.00000   0.00811   0.00813  -1.28614
   D126      -2.43756   0.00058   0.00000   0.01512   0.01512  -2.42245
   D127       0.70458   0.00072   0.00000   0.02382   0.02383   0.72841
   D128       3.14032  -0.00029   0.00000  -0.00959  -0.00959   3.13073
   D129       0.00423   0.00004   0.00000   0.00371   0.00367   0.00790
   D130      -0.00174  -0.00040   0.00000  -0.01701  -0.01702  -0.01876
   D131      -3.13783  -0.00008   0.00000  -0.00371  -0.00376   3.14159
   D132       3.14041   0.00039   0.00000   0.01407   0.01402  -3.12876
   D133       0.00314   0.00001   0.00000  -0.00079  -0.00080   0.00234
   D134      -0.00076   0.00049   0.00000   0.02082   0.02081   0.02004
   D135      -3.13803   0.00011   0.00000   0.00597   0.00599  -3.13204
   D136       0.00364   0.00017   0.00000   0.00709   0.00708   0.01073
   D137      -2.99838   0.00008   0.00000   0.00091   0.00088  -2.99751
   D138       3.14020  -0.00014   0.00000  -0.00511  -0.00515   3.13505
   D139       0.13818  -0.00022   0.00000  -0.01129  -0.01136   0.12682
   D140       0.00311  -0.00041   0.00000  -0.01744  -0.01742  -0.01431
   D141       3.14038  -0.00028   0.00000  -0.01058  -0.01056   3.12982
   D142       3.14040  -0.00004   0.00000  -0.00267  -0.00267   3.13773
   D143      -0.00552   0.00009   0.00000   0.00419   0.00418  -0.00133
   D144      -0.00407   0.00015   0.00000   0.00640   0.00640   0.00232
   D145       2.95189   0.00031   0.00000   0.01543   0.01541   2.96730
   D146      -3.14124   0.00002   0.00000  -0.00064  -0.00063   3.14132
   D147      -0.18527   0.00017   0.00000   0.00839   0.00839  -0.17688
   D148      -0.99689   0.00009   0.00000  -0.00232  -0.00233  -0.99922
   D149       1.03358   0.00016   0.00000  -0.00389  -0.00385   1.02973
   D150      -3.13741  -0.00058   0.00000  -0.01345  -0.01343   3.13235
   D151       2.34200  -0.00002   0.00000  -0.01148  -0.01149   2.33052
   D152      -1.91071   0.00006   0.00000  -0.01305  -0.01301  -1.92372
   D153       0.20149  -0.00068   0.00000  -0.02261  -0.02259   0.17890
   D154      -0.15331  -0.00093   0.00000  -0.01199  -0.01196  -0.16527
   D155       1.87602  -0.00079   0.00000  -0.01392  -0.01410   1.86192
   D156      -2.23094  -0.00047   0.00000  -0.00392  -0.00385  -2.23479
   D157      -0.20160  -0.00034   0.00000  -0.00585  -0.00599  -0.20759
   D158       1.97872  -0.00035   0.00000  -0.00105  -0.00101   1.97771
   D159      -2.27513  -0.00021   0.00000  -0.00297  -0.00315  -2.27828
   D160       1.84316  -0.00056   0.00000  -0.03664  -0.03649   1.80667
   D161      -0.36458   0.00010   0.00000  -0.03278  -0.03254  -0.39712
   D162      -1.79869   0.00022   0.00000   0.07332   0.07337  -1.72532
   D163       0.44865   0.00084   0.00000   0.07652   0.07666   0.52532
         Item               Value     Threshold  Converged?
 Maximum Force            0.002848     0.000450     NO 
 RMS     Force            0.000667     0.000300     NO 
 Maximum Displacement     0.242055     0.001800     NO 
 RMS     Displacement     0.052611     0.001200     NO 
 Predicted change in Energy=-2.356128D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.045092   -2.973778    2.875608
      2          6           0       -2.458493   -3.827546    1.717975
      3          6           0       -1.232449   -3.193585    1.125878
      4          6           0       -1.094527   -2.216137    0.155273
      5          7           0        0.069981   -3.437516    1.585624
      6          6           0        0.939796   -2.615807    0.918964
      7          7           0        0.263158   -1.862166    0.034120
      8          6           0       -4.613636   -0.081442    0.958082
      9          6           0       -5.012792    0.929121   -0.153298
     10          6           0       -4.873836    0.367686   -1.594492
     11          6           0       -3.425904    0.069836   -1.957542
     12          8           0       -2.613524    1.101586   -2.106836
     13          8           0       -3.022684   -1.149757   -2.113436
     14          6           0       -1.872327    3.922946    2.807385
     15          6           0       -1.496559    4.312440    1.344936
     16          6           0       -0.499122    3.361457    0.752808
     17          6           0       -0.656645    2.246584   -0.052393
     18          7           0        0.868109    3.395883    1.069422
     19          6           0        1.488619    2.329115    0.479684
     20          7           0        0.587505    1.601822   -0.203845
     21          6           0        5.489337    0.185733    2.320382
     22          6           0        5.990340   -0.173185    0.892208
     23          6           0        4.876726   -0.249281   -0.116371
     24          6           0        3.506823   -0.341216    0.048165
     25          7           0        5.065631   -0.248991   -1.507674
     26          6           0        3.842304   -0.311974   -2.128062
     27          7           0        2.870906   -0.371091   -1.206422
     28         30           0        0.789068   -0.238358   -1.171632
     29          1           0       -3.948901   -3.447550    3.277061
     30          1           0       -3.312058   -1.974190    2.522814
     31          1           0       -2.326195   -2.868495    3.698551
     32          1           0       -3.211599   -3.939488    0.929973
     33          1           0       -2.230755   -4.840276    2.078827
     34          1           0       -1.863875   -1.788845   -0.473757
     35          1           0        0.324170   -4.122412    2.286947
     36          1           0        2.007145   -2.627089    1.064015
     37          1           0       -3.929946   -0.842547    0.563223
     38          1           0       -5.492449   -0.604335    1.355861
     39          1           0       -4.116466    0.420419    1.799059
     40          1           0       -6.058622    1.234012   -0.013614
     41          1           0       -4.408977    1.843392   -0.081323
     42          1           0       -5.458918   -0.550929   -1.708632
     43          1           0       -5.254450    1.115230   -2.302834
     44          1           0       -1.901467    2.834231    2.929936
     45          1           0       -2.862196    4.315608    3.065217
     46          1           0       -1.155837    4.331098    3.530914
     47          1           0       -2.391981    4.315245    0.715169
     48          1           0       -1.102579    5.338107    1.323470
     49          1           0       -1.550126    1.895452   -0.552106
     50          1           0        1.320875    4.106409    1.630873
     51          1           0        2.546370    2.136511    0.541437
     52          1           0        4.569347    0.780338    2.295803
     53          1           0        5.295513   -0.713913    2.914621
     54          1           0        6.243259    0.775246    2.852060
     55          1           0        6.511972   -1.140877    0.923949
     56          1           0        6.737408    0.560633    0.558926
     57          1           0        2.944514   -0.371254    0.966359
     58          1           0        5.960126   -0.200168   -1.981659
     59          1           0        3.703730   -0.314937   -3.197585
     60          8           0       -0.596447   -0.214392   -2.536488
     61          1           0       -1.248340   -0.972421   -2.614613
     62          1           0       -1.341888    0.577648   -2.465637
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1688296      0.0992615      0.0853491
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3037.1388881873 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20150 LenP2D=   75940.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.48D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.004657    0.003387   -0.002077 Ang=  -0.70 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45024383     A.U. after   11 cycles
            NFock= 11  Conv=0.50D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20150 LenP2D=   75940.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000308495   -0.000217771   -0.000084578
      3        6           0.000127823   -0.000075823   -0.000381290
      4        6           0.000154529   -0.000745030   -0.000478435
      5        7           0.000150423    0.001505314    0.001084790
      6        6           0.000991898   -0.002381205   -0.001860331
      7        7          -0.002178736    0.002313227    0.001972689
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001137846    0.000637400    0.000457097
     10        6          -0.000250380   -0.000179881    0.000427447
     11        6          -0.002138961   -0.001754965   -0.005334651
     12        8           0.001033660    0.000259485    0.001395591
     13        8          -0.000685854    0.001994084    0.002518289
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000170179    0.000544472    0.000472885
     16        6           0.001212117    0.000120837    0.000357937
     17        6           0.000399861   -0.000058161    0.001237767
     18        7           0.000045054   -0.000212895    0.000400138
     19        6           0.000347444    0.000571837   -0.000410634
     20        7          -0.001228348   -0.000212453   -0.000572494
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000526368   -0.000204544    0.000469404
     23        6          -0.000246082   -0.002157776   -0.000110031
     24        6           0.000109024    0.000921997   -0.000023400
     25        7          -0.000644632    0.000918534    0.000047425
     26        6           0.000124473   -0.001493110   -0.000395423
     27        7          -0.000363631    0.000746323    0.000070727
     28       30           0.001970096   -0.000794987    0.001649448
     29        1           0.000085773   -0.000088146   -0.000084149
     30        1          -0.000067950    0.000196771   -0.000032713
     31        1           0.000025168    0.000024708    0.000024095
     32        1           0.000118796    0.000320094    0.000029384
     33        1           0.000085858    0.000092416    0.000021918
     34        1           0.000242950   -0.000329875   -0.000341034
     35        1           0.000058748    0.000187457    0.000170854
     36        1           0.000088742   -0.000053315   -0.000111226
     37        1           0.000635681    0.000370419    0.000333672
     38        1           0.000135477   -0.000569920   -0.000682602
     39        1          -0.000825650    0.000245980    0.000306629
     40        1           0.000505622    0.000777206    0.000712277
     41        1           0.000736604   -0.000486250   -0.000176182
     42        1           0.000229363   -0.000214941    0.000278570
     43        1           0.000316061   -0.000489608    0.000040314
     44        1          -0.000848619   -0.000117113   -0.000403341
     45        1           0.000388285    0.001082797    0.000223587
     46        1           0.000717829   -0.000881312    0.000101022
     47        1           0.000022220   -0.001490280   -0.000037540
     48        1          -0.000958922    0.000384211   -0.000030081
     49        1           0.000037168    0.000282160   -0.000144389
     50        1           0.000035756   -0.000062686    0.000096487
     51        1          -0.000023861   -0.000080465    0.000055672
     52        1           0.000596876    0.001301263   -0.000460825
     53        1          -0.001036970   -0.000211260   -0.000308221
     54        1           0.000612239   -0.001095374    0.000343485
     55        1           0.001056330    0.000597997    0.000427476
     56        1          -0.001173797    0.000869188   -0.000156979
     57        1           0.000202069    0.000209533    0.000163055
     58        1          -0.000043341    0.000182021    0.000018831
     59        1          -0.000095265    0.000114481   -0.000009183
     60        8          -0.000699078    0.000608762   -0.000318100
     61        1           0.002652167   -0.001380055   -0.001912039
     62        1          -0.001672821    0.000170859    0.000120582
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005334651 RMS     0.000877619

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001769645 RMS     0.000456410
 Search for a local minimum.
 Step number   2 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 DE= -2.58D-03 DEPred=-2.36D-03 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 6.32D-01 DXNew= 5.0454D-01 1.8960D+00
 Trust test= 1.09D+00 RLast= 6.32D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00077   0.00230   0.00230   0.00232   0.00343
     Eigenvalues ---    0.00419   0.00633   0.00703   0.00833   0.00859
     Eigenvalues ---    0.00924   0.01066   0.01308   0.01351   0.01391
     Eigenvalues ---    0.01467   0.01492   0.01571   0.01703   0.01753
     Eigenvalues ---    0.01846   0.01873   0.01902   0.01907   0.01916
     Eigenvalues ---    0.01949   0.02029   0.02033   0.02162   0.02215
     Eigenvalues ---    0.02293   0.02301   0.02308   0.02929   0.03311
     Eigenvalues ---    0.03809   0.04018   0.04086   0.04175   0.04629
     Eigenvalues ---    0.04749   0.04826   0.05112   0.05274   0.05282
     Eigenvalues ---    0.05349   0.05354   0.05401   0.05428   0.05448
     Eigenvalues ---    0.05464   0.05477   0.05498   0.05526   0.05558
     Eigenvalues ---    0.05755   0.07096   0.08390   0.08495   0.09244
     Eigenvalues ---    0.09286   0.09300   0.09448   0.09684   0.10999
     Eigenvalues ---    0.11566   0.12095   0.12388   0.12493   0.12790
     Eigenvalues ---    0.12806   0.12974   0.13286   0.13731   0.14656
     Eigenvalues ---    0.15710   0.15957   0.15973   0.15980   0.15984
     Eigenvalues ---    0.15990   0.15997   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16178   0.16386   0.19303   0.20930
     Eigenvalues ---    0.21434   0.21609   0.21929   0.22257   0.22625
     Eigenvalues ---    0.22766   0.22812   0.22897   0.23412   0.23510
     Eigenvalues ---    0.23625   0.24452   0.24737   0.24808   0.24870
     Eigenvalues ---    0.26255   0.26838   0.26959   0.27419   0.27767
     Eigenvalues ---    0.29593   0.31686   0.31996   0.32073   0.33813
     Eigenvalues ---    0.33836   0.33866   0.33912   0.33933   0.33970
     Eigenvalues ---    0.33982   0.33998   0.34014   0.34026   0.34044
     Eigenvalues ---    0.34109   0.34149   0.34198   0.34258   0.34266
     Eigenvalues ---    0.34275   0.34299   0.34318   0.34359   0.34379
     Eigenvalues ---    0.34398   0.34622   0.35629   0.35681   0.36208
     Eigenvalues ---    0.36333   0.36403   0.36406   0.39165   0.39376
     Eigenvalues ---    0.39768   0.42843   0.43021   0.43079   0.45048
     Eigenvalues ---    0.45290   0.45456   0.45492   0.45593   0.45650
     Eigenvalues ---    0.45706   0.49740   0.50015   0.50647   0.54293
     Eigenvalues ---    0.54381   0.55304   0.58557   0.656351000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-6.56560904D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.03963   -1.03963
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.937
 Iteration  1 RMS(Cart)=  0.11814952 RMS(Int)=  0.17638890
 Iteration  2 RMS(Cart)=  0.06308009 RMS(Int)=  0.12317173
 Iteration  3 RMS(Cart)=  0.06309177 RMS(Int)=  0.07244993
 Iteration  4 RMS(Cart)=  0.05241322 RMS(Int)=  0.02868838
 Iteration  5 RMS(Cart)=  0.03261635 RMS(Int)=  0.00257574
 Iteration  6 RMS(Cart)=  0.00258092 RMS(Int)=  0.00062859
 Iteration  7 RMS(Cart)=  0.00001307 RMS(Int)=  0.00062851
 Iteration  8 RMS(Cart)=  0.00000000 RMS(Int)=  0.00062851
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00007   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00014   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00025   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00022   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00005   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00026   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00013   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00033   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475   0.00098   0.00000   0.00000   0.00000   5.29475
   X21       10.43326   0.00014   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747   0.00066   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661   0.00021   0.00000   0.00000   0.00000   4.33661
    R1        2.93555  -0.00030   0.00339   0.00704   0.01075   2.94630
    R2        2.07224  -0.00006   0.00158   0.00418   0.00576   2.07801
    R3        2.06570   0.00021  -0.00179  -0.00399  -0.00592   2.05978
    R4        2.07451   0.00004   0.00140   0.00419   0.00554   2.08006
    R5        2.83816  -0.00024   0.00433   0.00982   0.01415   2.85231
    R6        2.07065  -0.00013   0.00226   0.00568   0.00794   2.07859
    R7        2.07672  -0.00006   0.00061   0.00139   0.00200   2.07872
    R8        2.61609  -0.00056   0.00315   0.00589   0.00916   2.62525
    R9        2.65047   0.00042   0.00258   0.00987   0.01248   2.66295
   R10        2.66128  -0.00080   0.00048  -0.00349  -0.00292   2.65836
   R11        2.04419  -0.00011  -0.00165  -0.00527  -0.00692   2.03726
   R12        2.58846  -0.00033   0.00396   0.01044   0.01425   2.60271
   R13        1.91371   0.00001   0.00074   0.00212   0.00286   1.91657
   R14        2.54150   0.00029   0.00238   0.00742   0.00966   2.55116
   R15        2.03565   0.00007   0.00000   0.00039   0.00039   2.03604
   R16        3.94911  -0.00057  -0.00276  -0.02074  -0.02356   3.92555
   R17        2.93713   0.00020  -0.00610  -0.01528  -0.02147   2.91566
   R18        2.07235   0.00001  -0.00119  -0.00331  -0.00455   2.06781
   R19        2.07350  -0.00009   0.00073   0.00148   0.00216   2.07567
   R20        2.07551  -0.00003   0.00069   0.00178   0.00261   2.07811
   R21        2.93459   0.00144  -0.00711  -0.00923  -0.01648   2.91811
   R22        2.07546  -0.00016   0.00385   0.01002   0.01387   2.08933
   R23        2.07497   0.00000   0.00191   0.00542   0.00734   2.08231
   R24        2.87650  -0.00006  -0.00441  -0.01108  -0.01554   2.86096
   R25        2.06940   0.00003   0.00287   0.00831   0.01118   2.08058
   R26        2.07478  -0.00047   0.00078  -0.00046   0.00031   2.07509
   R27        2.49756   0.00042  -0.00036   0.00179   0.00287   2.50043
   R28        2.44520  -0.00143  -0.00114  -0.00804  -0.00847   2.43674
   R29        2.68601  -0.00026  -0.00543  -0.00834  -0.01339   2.67262
   R30        3.50029   0.00160   0.00929   0.06568   0.07390   3.57420
   R31        2.94680  -0.00112  -0.00838  -0.03269  -0.04088   2.90592
   R32        2.07110   0.00010   0.00215   0.00668   0.00875   2.07985
   R33        2.07052   0.00010   0.00151   0.00488   0.00649   2.07702
   R34        2.07306   0.00021   0.00159   0.00573   0.00719   2.08025
   R35        2.83450   0.00029   0.00175   0.00526   0.00691   2.84141
   R36        2.06871  -0.00001   0.00168   0.00475   0.00643   2.07514
   R37        2.07670   0.00001   0.00278   0.00795   0.01073   2.08743
   R38        2.61582  -0.00023   0.00210   0.00520   0.00748   2.62330
   R39        2.65286  -0.00006   0.00331   0.00861   0.01196   2.66482
   R40        2.66349  -0.00040  -0.00121  -0.00542  -0.00662   2.65687
   R41        2.04520  -0.00005  -0.00151  -0.00460  -0.00611   2.03909
   R42        2.58473   0.00000   0.00385   0.01021   0.01385   2.59858
   R43        1.91327   0.00003   0.00094   0.00277   0.00371   1.91698
   R44        2.54108   0.00054   0.00281   0.00986   0.01248   2.55356
   R45        2.03508  -0.00001   0.00050   0.00140   0.00190   2.03697
   R46        3.94745   0.00036  -0.01201  -0.03015  -0.04226   3.90519
   R47        2.93942  -0.00075  -0.00602  -0.02169  -0.02774   2.91169
   R48        2.07056   0.00023   0.00361   0.01156   0.01512   2.08568
   R49        2.07014   0.00019   0.00144   0.00517   0.00663   2.07676
   R50        2.06889   0.00001   0.00059   0.00172   0.00237   2.07126
   R51        2.84287   0.00042  -0.00249  -0.00422  -0.00674   2.83612
   R52        2.07830  -0.00002   0.00245   0.00685   0.00931   2.08760
   R53        2.07670  -0.00018   0.00206   0.00484   0.00690   2.08360
   R54        2.61313  -0.00027   0.00261   0.00602   0.00860   2.62173
   R55        2.65331   0.00001   0.00110   0.00356   0.00456   2.65786
   R56        2.65859   0.00010   0.00285   0.00837   0.01128   2.66987
   R57        2.03545   0.00003   0.00087   0.00265   0.00352   2.03897
   R58        2.59476  -0.00016   0.00287   0.00797   0.01079   2.60556
   R59        1.91522  -0.00004   0.00101   0.00272   0.00374   1.91896
   R60        2.53289  -0.00001   0.00259   0.00725   0.00991   2.54280
   R61        2.03801   0.00002   0.00042   0.00130   0.00172   2.03973
   R62        3.94264  -0.00052  -0.00548  -0.02479  -0.03030   3.91234
   R63        3.67553   0.00177   0.01598   0.06738   0.08343   3.75896
   R64        1.89508  -0.00001  -0.00489  -0.01483  -0.02084   1.87424
   R65        2.05974   0.00116   0.00572   0.02587   0.03126   2.09100
    A1        1.92474  -0.00021   0.00159   0.00165   0.00312   1.92786
    A2        1.93295   0.00009   0.00033   0.00241   0.00271   1.93566
    A3        1.94342   0.00003   0.00210   0.00642   0.00842   1.95185
    A4        1.88803   0.00006  -0.00032  -0.00030  -0.00054   1.88749
    A5        1.88256   0.00006  -0.00096  -0.00262  -0.00358   1.87898
    A6        1.89038  -0.00003  -0.00292  -0.00801  -0.01081   1.87957
    A7        1.94987   0.00003   0.00388   0.00732   0.01108   1.96095
    A8        1.90978  -0.00009  -0.00045  -0.00461  -0.00503   1.90475
    A9        1.91775   0.00005  -0.00488  -0.00962  -0.01439   1.90337
   A10        1.89724  -0.00008  -0.00299  -0.01193  -0.01487   1.88238
   A11        1.92759  -0.00003  -0.00231  -0.00447  -0.00672   1.92087
   A12        1.85920   0.00013   0.00691   0.02403   0.03095   1.89015
   A13        2.28599  -0.00070  -0.00076  -0.00982  -0.01090   2.27509
   A14        2.15966   0.00054   0.00389   0.01646   0.02033   2.17999
   A15        1.83392   0.00015  -0.00261  -0.00561  -0.00807   1.82585
   A16        1.91116  -0.00012   0.00441   0.00957   0.01340   1.92456
   A17        2.23412   0.00022  -0.00335  -0.00622  -0.01068   2.22344
   A18        2.13690  -0.00009  -0.00183  -0.00556  -0.00853   2.12837
   A19        1.90267  -0.00009  -0.00036  -0.00144  -0.00201   1.90066
   A20        2.18672   0.00012  -0.00072  -0.00136  -0.00202   2.18469
   A21        2.19368  -0.00004   0.00135   0.00255   0.00397   2.19765
   A22        1.91441  -0.00039   0.00212   0.00175   0.00339   1.91780
   A23        2.16202   0.00026   0.00065   0.00611   0.00679   2.16881
   A24        2.20553   0.00017  -0.00368  -0.00736  -0.01100   2.19453
   A25        1.86250   0.00047  -0.00315  -0.00402  -0.00716   1.85534
   A26        2.08008   0.00027   0.00468   0.01621   0.02050   2.10058
   A27        2.33010  -0.00067  -0.00371  -0.01026  -0.01377   2.31633
   A28        1.93253   0.00030  -0.00372  -0.00621  -0.01001   1.92252
   A29        1.94269  -0.00010  -0.00055  -0.00334  -0.00384   1.93885
   A30        1.94623  -0.00024  -0.00485  -0.01683  -0.02187   1.92435
   A31        1.87456  -0.00009   0.00331   0.00852   0.01190   1.88646
   A32        1.88664   0.00002   0.00081   0.00355   0.00404   1.89068
   A33        1.87834   0.00011   0.00561   0.01596   0.02150   1.89985
   A34        1.98839   0.00036  -0.00793  -0.01712  -0.02586   1.96253
   A35        1.91145  -0.00018   0.00279   0.00244   0.00511   1.91656
   A36        1.93188  -0.00038  -0.00750  -0.02581  -0.03327   1.89861
   A37        1.87927   0.00009  -0.00421  -0.00848  -0.01282   1.86645
   A38        1.88879   0.00007   0.00292   0.01151   0.01363   1.90242
   A39        1.85893   0.00004   0.01581   0.04212   0.05803   1.91695
   A40        1.95757   0.00048  -0.00609  -0.00541  -0.01205   1.94552
   A41        1.93072  -0.00004  -0.00680  -0.01977  -0.02726   1.90346
   A42        1.89818  -0.00004   0.00063   0.00066   0.00150   1.89969
   A43        1.89570  -0.00020  -0.00508  -0.01499  -0.02090   1.87481
   A44        1.88505  -0.00036   0.01036   0.01804   0.02850   1.91355
   A45        1.89514   0.00014   0.00805   0.02354   0.03177   1.92692
   A46        2.04753  -0.00013  -0.00004  -0.00047  -0.00106   2.04647
   A47        2.10550   0.00057   0.00104   0.00570   0.00590   2.11140
   A48        2.13015  -0.00043   0.00054  -0.00516  -0.00540   2.12475
   A49        1.86573   0.00003  -0.00623  -0.00481  -0.01129   1.85443
   A50        1.81406   0.00106   0.00382   0.00924   0.01005   1.82411
   A51        1.93841  -0.00026  -0.00313  -0.01214  -0.01532   1.92309
   A52        1.92717  -0.00023  -0.00168  -0.00724  -0.00907   1.91810
   A53        1.94790   0.00017   0.00076   0.00403   0.00481   1.95271
   A54        1.88143   0.00027   0.00237   0.01034   0.01262   1.89405
   A55        1.88937   0.00001   0.00040   0.00066   0.00120   1.89056
   A56        1.87708   0.00005   0.00152   0.00525   0.00681   1.88389
   A57        1.95208   0.00035  -0.00156  -0.00661  -0.00872   1.94336
   A58        1.92097  -0.00032  -0.00469  -0.01825  -0.02307   1.89789
   A59        1.91541  -0.00013  -0.00202  -0.00506  -0.00688   1.90853
   A60        1.89488  -0.00016  -0.00132  -0.00692  -0.00857   1.88631
   A61        1.92370   0.00001   0.00027   0.00498   0.00529   1.92898
   A62        1.85419   0.00024   0.00991   0.03375   0.04367   1.89786
   A63        2.29775  -0.00087  -0.00172  -0.01042  -0.01306   2.28469
   A64        2.14487   0.00076   0.00457   0.01644   0.02012   2.16499
   A65        1.83566   0.00012  -0.00118  -0.00166  -0.00293   1.83273
   A66        1.90762   0.00033   0.00118   0.00446   0.00543   1.91305
   A67        2.24444  -0.00031   0.00121   0.00057   0.00090   2.24534
   A68        2.13023  -0.00004  -0.00273  -0.00723  -0.01073   2.11950
   A69        1.90230  -0.00027   0.00046  -0.00150  -0.00090   1.90140
   A70        2.18684   0.00018  -0.00063   0.00008  -0.00062   2.18622
   A71        2.19391   0.00009   0.00023   0.00136   0.00151   2.19542
   A72        1.91452   0.00022  -0.00185  -0.00248  -0.00442   1.91009
   A73        2.16561  -0.00007   0.00280   0.00716   0.00996   2.17557
   A74        2.20262  -0.00014  -0.00093  -0.00429  -0.00523   2.19740
   A75        1.86449  -0.00039   0.00133   0.00122   0.00274   1.86724
   A76        2.13879   0.00138  -0.00226   0.00745   0.00515   2.14395
   A77        2.27484  -0.00099   0.00097  -0.00952  -0.00876   2.26608
   A78        1.95526  -0.00054  -0.00552  -0.02211  -0.02775   1.92752
   A79        1.94502   0.00005   0.00149   0.00570   0.00725   1.95227
   A80        1.92659  -0.00014  -0.00245  -0.00959  -0.01223   1.91436
   A81        1.88523   0.00036   0.00321   0.01506   0.01838   1.90361
   A82        1.87223   0.00027   0.00125   0.00514   0.00600   1.87823
   A83        1.87613   0.00005   0.00244   0.00735   0.00978   1.88591
   A84        1.97013  -0.00068  -0.01278  -0.04334  -0.05691   1.91322
   A85        1.90636  -0.00011  -0.00090  -0.00692  -0.00855   1.89780
   A86        1.92126   0.00009   0.00135   0.00312   0.00446   1.92572
   A87        1.90281   0.00036  -0.00076   0.00133  -0.00063   1.90217
   A88        1.91100   0.00033   0.00299   0.01298   0.01564   1.92664
   A89        1.84821   0.00006   0.01182   0.03799   0.04962   1.89783
   A90        2.28754  -0.00064  -0.00363  -0.01595  -0.01959   2.26795
   A91        2.17090   0.00071   0.00205   0.01225   0.01434   2.18524
   A92        1.82472  -0.00007   0.00156   0.00374   0.00524   1.82996
   A93        1.92101   0.00001  -0.00057  -0.00133  -0.00188   1.91913
   A94        2.24013  -0.00028  -0.00401  -0.01466  -0.01878   2.22136
   A95        2.12189   0.00027   0.00445   0.01589   0.02020   2.14209
   A96        1.90481   0.00018  -0.00167  -0.00277  -0.00458   1.90023
   A97        2.19220  -0.00009  -0.00013  -0.00131  -0.00147   2.19073
   A98        2.18613  -0.00009   0.00176   0.00409   0.00582   2.19195
   A99        1.91456  -0.00016   0.00148   0.00223   0.00379   1.91835
   A100       2.16842   0.00017   0.00089   0.00458   0.00543   2.17384
   A101       2.20020  -0.00001  -0.00237  -0.00680  -0.00922   2.19099
   A102       1.85945   0.00005  -0.00101  -0.00167  -0.00288   1.85657
   A103       2.02062   0.00058   0.00396   0.01432   0.01781   2.03843
   A104       2.39180  -0.00059  -0.00185  -0.00616  -0.00863   2.38317
   A105       1.97459  -0.00044  -0.00511  -0.01918  -0.02514   1.94945
   A106       1.78370   0.00053   0.00455   0.01458   0.01985   1.80355
   A107       1.80820  -0.00025   0.00501   0.00856   0.01358   1.82179
   A108       1.73154  -0.00015   0.00840   0.01811   0.02645   1.75799
   A109       1.81885   0.00101  -0.01047  -0.00743  -0.01747   1.80138
   A110       2.34603  -0.00080  -0.00389  -0.02011  -0.02444   2.32159
   A111       2.10414  -0.00122   0.00572   0.00513   0.01368   2.11782
   A112       2.03814   0.00108  -0.00407   0.01476   0.01094   2.04909
   A113       1.68078   0.00017  -0.00228  -0.00373  -0.00922   1.67156
   A114       2.31039  -0.00135  -0.01355  -0.05205  -0.06931   2.24108
   A115       2.68177   0.00040   0.00154   0.01258   0.00916   2.69093
    D1        3.12240  -0.00003   0.00232   0.01196   0.01430   3.13670
    D2        1.02052   0.00012   0.00387   0.02530   0.02923   1.04975
    D3       -1.01502  -0.00001  -0.00142   0.00447   0.00308  -1.01193
    D4        1.03306  -0.00003   0.00147   0.00973   0.01119   1.04425
    D5       -1.06882   0.00012   0.00303   0.02307   0.02613  -1.04269
    D6       -3.10435  -0.00001  -0.00227   0.00224  -0.00002  -3.10438
    D7       -1.07154  -0.00007   0.00353   0.01393   0.01739  -1.05415
    D8        3.10977   0.00008   0.00509   0.02727   0.03232  -3.14109
    D9        1.07423  -0.00005  -0.00021   0.00644   0.00617   1.08041
   D10       -1.46993   0.00010  -0.01499  -0.01758  -0.03248  -1.50241
   D11        1.56618   0.00006  -0.00776  -0.00288  -0.01056   1.55562
   D12        0.63926  -0.00005  -0.01508  -0.02666  -0.04174   0.59752
   D13       -2.60781  -0.00009  -0.00786  -0.01195  -0.01982  -2.62764
   D14        2.67309   0.00004  -0.00980  -0.00716  -0.01692   2.65616
   D15       -0.57398   0.00000  -0.00257   0.00754   0.00499  -0.56900
   D16        3.04158  -0.00010   0.01457   0.01715   0.03130   3.07288
   D17       -0.14785   0.00001  -0.01022  -0.03522  -0.04547  -0.19332
   D18       -0.00922  -0.00010   0.00804   0.00336   0.01131   0.00209
   D19        3.08454   0.00002  -0.01675  -0.04900  -0.06546   3.01908
   D20       -3.04485  -0.00051   0.00947  -0.02327  -0.01376  -3.05860
   D21        0.11266   0.00003  -0.00350  -0.00663  -0.01017   0.10249
   D22        0.01433  -0.00059   0.01511  -0.01238   0.00287   0.01721
   D23       -3.11135  -0.00005   0.00214   0.00426   0.00646  -3.10489
   D24        0.00077   0.00076  -0.02849   0.00685  -0.02151  -0.02073
   D25       -3.00607   0.00038  -0.01331  -0.00427  -0.01727  -3.02334
   D26       -3.09616   0.00064  -0.00532   0.05579   0.05047  -3.04569
   D27        0.18018   0.00027   0.00986   0.04467   0.05470   0.23488
   D28       -0.01452   0.00111  -0.03394   0.01725  -0.01678  -0.03130
   D29       -3.10591   0.00034  -0.00875   0.00711  -0.00167  -3.10759
   D30        3.11109   0.00057  -0.02095   0.00048  -0.02048   3.09061
   D31        0.01969  -0.00020   0.00425  -0.00966  -0.00537   0.01432
   D32        0.00842  -0.00113   0.03798  -0.01468   0.02314   0.03156
   D33        2.98759  -0.00055   0.02053   0.00184   0.02213   3.00972
   D34        3.09825  -0.00033   0.01208  -0.00372   0.00841   3.10666
   D35       -0.20576   0.00025  -0.00537   0.01280   0.00740  -0.19836
   D36        1.44212   0.00077  -0.02975  -0.00050  -0.03021   1.41191
   D37       -2.99642   0.00071  -0.01961   0.02091   0.00079  -2.99563
   D38       -0.51640  -0.00008  -0.01806   0.01177  -0.00640  -0.52281
   D39       -1.52114   0.00013  -0.01000  -0.01682  -0.02657  -1.54771
   D40        0.32351   0.00007   0.00014   0.00459   0.00443   0.32794
   D41        2.80353  -0.00072   0.00169  -0.00456  -0.00276   2.80076
   D42        0.40904   0.00049   0.08037   0.57469   0.65535   1.06438
   D43        2.51464   0.00071   0.07159   0.55401   0.62563   3.14027
   D44       -1.72412   0.00042   0.08818   0.59168   0.67955  -1.04457
   D45       -1.67484   0.00047   0.07903   0.57026   0.64950  -1.02534
   D46        0.43076   0.00069   0.07025   0.54958   0.61978   1.05054
   D47        2.47519   0.00040   0.08684   0.58725   0.67370  -3.13429
   D48        2.51050   0.00055   0.07558   0.56369   0.63963  -3.13306
   D49       -1.66709   0.00078   0.06680   0.54302   0.60991  -1.05718
   D50        0.37734   0.00049   0.08338   0.58068   0.66383   1.04117
   D51       -1.13943  -0.00004  -0.02682  -0.14143  -0.16822  -1.30766
   D52        0.98003   0.00001  -0.04257  -0.17837  -0.22054   0.75949
   D53        3.05994   0.00014  -0.03638  -0.16097  -0.19718   2.86276
   D54        3.02024  -0.00010  -0.02213  -0.12735  -0.14969   2.87055
   D55       -1.14348  -0.00005  -0.03787  -0.16429  -0.20201  -1.34549
   D56        0.93643   0.00007  -0.03168  -0.14689  -0.17866   0.75777
   D57        1.01725  -0.00023  -0.03987  -0.17796  -0.21815   0.79911
   D58        3.13671  -0.00018  -0.05562  -0.21490  -0.27046   2.86625
   D59       -1.06656  -0.00005  -0.04942  -0.19750  -0.24711  -1.31366
   D60       -1.20349   0.00112  -0.03443   0.08456   0.05030  -1.15320
   D61        1.94090  -0.00043   0.02594   0.05708   0.08296   2.02387
   D62        2.94026   0.00099  -0.01806   0.12364   0.10550   3.04576
   D63       -0.19853  -0.00056   0.04232   0.09616   0.13816  -0.06036
   D64        0.88800   0.00113  -0.03053   0.09392   0.06346   0.95146
   D65       -2.25079  -0.00043   0.02985   0.06644   0.09613  -2.15466
   D66       -3.12156  -0.00124   0.04098  -0.00485   0.03563  -3.08593
   D67        0.01719   0.00034  -0.02033   0.02307   0.00272   0.01990
   D68        3.09705   0.00080  -0.03815  -0.03637  -0.07546   3.02160
   D69       -0.04160  -0.00083   0.02512  -0.06518  -0.04132  -0.08292
   D70       -0.34207   0.00053  -0.04846  -0.01490  -0.06009  -0.40217
   D71        0.31544   0.00112   0.00417   0.15688   0.16136   0.47680
   D72       -0.62641  -0.00055  -0.12065  -0.72700  -0.84779  -1.47420
   D73        1.48150  -0.00074  -0.12660  -0.75263  -0.87921   0.60229
   D74       -2.76707  -0.00071  -0.11849  -0.72527  -0.84384   2.67228
   D75       -2.71261  -0.00057  -0.12048  -0.72737  -0.84793   2.72264
   D76       -0.60470  -0.00076  -0.12643  -0.75300  -0.87935  -1.48405
   D77        1.42992  -0.00073  -0.11832  -0.72564  -0.84398   0.58594
   D78        1.48368  -0.00059  -0.12178  -0.73178  -0.85356   0.63011
   D79       -2.69159  -0.00078  -0.12773  -0.75741  -0.88499   2.70661
   D80       -0.65698  -0.00075  -0.11962  -0.73006  -0.84961  -1.50659
   D81        1.67138  -0.00003   0.02299   0.07638   0.09943   1.77081
   D82       -1.34726  -0.00013   0.00369   0.02180   0.02547  -1.32179
   D83       -0.45163   0.00026   0.03080   0.10819   0.13904  -0.31259
   D84        2.81292   0.00016   0.01150   0.05361   0.06508   2.87800
   D85       -2.47587   0.00006   0.01952   0.06888   0.08837  -2.38751
   D86        0.78867  -0.00004   0.00022   0.01429   0.01441   0.80308
   D87       -3.01747  -0.00042  -0.01003  -0.05173  -0.06076  -3.07824
   D88        0.16957  -0.00007  -0.00025   0.00409   0.00461   0.17418
   D89        0.01721  -0.00029   0.00713  -0.00314   0.00412   0.02133
   D90       -3.07894   0.00007   0.01691   0.05268   0.06950  -3.00944
   D91        3.03675   0.00033   0.00711   0.04505   0.05279   3.08955
   D92       -0.12173   0.00011   0.01054   0.04111   0.05220  -0.06953
   D93       -0.00974   0.00033  -0.00764   0.00376  -0.00397  -0.01371
   D94        3.11495   0.00011  -0.00421  -0.00018  -0.00456   3.11039
   D95       -0.01861   0.00016  -0.00409   0.00145  -0.00276  -0.02136
   D96        3.02534   0.00003  -0.00362  -0.00741  -0.01141   3.01393
   D97        3.08109  -0.00018  -0.01302  -0.04980  -0.06226   3.01882
   D98       -0.15815  -0.00031  -0.01255  -0.05866  -0.07092  -0.22907
   D99       -0.00167  -0.00024   0.00541  -0.00293   0.00252   0.00085
   D100       3.10993  -0.00012   0.00588   0.01072   0.01674   3.12668
   D101      -3.12628  -0.00003   0.00197   0.00104   0.00314  -3.12313
   D102      -0.01468   0.00009   0.00245   0.01469   0.01737   0.00269
   D103       0.01225   0.00005  -0.00085   0.00090   0.00009   0.01234
   D104      -3.02132   0.00000  -0.00113   0.00931   0.00842  -3.01290
   D105      -3.09856  -0.00007  -0.00142  -0.01335  -0.01468  -3.11324
   D106       0.15106  -0.00012  -0.00169  -0.00494  -0.00635   0.14470
   D107      -1.38913   0.00021   0.01696   0.08666   0.10360  -1.28553
   D108       3.01641  -0.00018   0.00915   0.06700   0.07625   3.09266
   D109       0.56288   0.00029   0.01460   0.08402   0.09921   0.66209
   D110       1.62973   0.00014   0.01750   0.07655   0.09379   1.72353
   D111      -0.24792  -0.00025   0.00969   0.05689   0.06645  -0.18147
   D112      -2.70145   0.00022   0.01514   0.07391   0.08941  -2.61204
   D113      -0.48653  -0.00092  -0.12364  -0.85522  -0.97857  -1.46510
   D114      -2.60634  -0.00085  -0.11337  -0.82311  -0.93663   2.74021
   D115       1.65456  -0.00091  -0.12783  -0.86668  -0.99433   0.66024
   D116       1.62801  -0.00080  -0.12233  -0.84733  -0.96943   0.65857
   D117      -0.49181  -0.00073  -0.11205  -0.81522  -0.92750  -1.41931
   D118      -2.51409  -0.00079  -0.12652  -0.85878  -0.98519   2.78391
   D119      -2.57173  -0.00081  -0.11991  -0.84075  -0.96061   2.75084
   D120       1.59164  -0.00073  -0.10963  -0.80864  -0.91867   0.67296
   D121      -0.43064  -0.00079  -0.12410  -0.85220  -0.97637  -1.40701
   D122      -0.27564   0.00038   0.00974   0.09148   0.10091  -0.17473
   D123       2.87522   0.00019   0.01823   0.08434   0.10234   2.97756
   D124       1.84619   0.00005  -0.00057   0.05484   0.05426   1.90045
   D125      -1.28614  -0.00015   0.00792   0.04770   0.05570  -1.23044
   D126      -2.42245   0.00050   0.01473   0.10811   0.12294  -2.29951
   D127       0.72841   0.00030   0.02322   0.10097   0.12437   0.85278
   D128       3.13073   0.00039  -0.00935   0.00086  -0.00855   3.12218
   D129       0.00790   0.00005   0.00357   0.00654   0.00974   0.01764
   D130      -0.01876   0.00056  -0.01659   0.00701  -0.00970  -0.02846
   D131       3.14159   0.00022  -0.00367   0.01269   0.00860  -3.13300
   D132      -3.12876  -0.00052   0.01366  -0.00388   0.00971  -3.11905
   D133       0.00234  -0.00007  -0.00078  -0.00316  -0.00399  -0.00165
   D134       0.02004  -0.00066   0.02027  -0.00934   0.01098   0.03103
   D135      -3.13204  -0.00022   0.00583  -0.00861  -0.00272  -3.13476
   D136       0.01073  -0.00025   0.00690  -0.00221   0.00476   0.01549
   D137      -2.99751  -0.00040   0.00085  -0.03936  -0.03888  -3.03638
   D138       3.13505   0.00005  -0.00502  -0.00780  -0.01302   3.12204
   D139       0.12682  -0.00010  -0.01107  -0.04495  -0.05666   0.07016
   D140      -0.01431   0.00054  -0.01698   0.00847  -0.00850  -0.02280
   D141       3.12982   0.00034  -0.01030   0.00352  -0.00693   3.12288
   D142       3.13773   0.00010  -0.00260   0.00778   0.00527  -3.14018
   D143      -0.00133  -0.00011   0.00408   0.00284   0.00683   0.00550
   D144       0.00232  -0.00018   0.00623  -0.00385   0.00234   0.00466
   D145       2.96730   0.00018   0.01501   0.04799   0.06241   3.02970
   D146       3.14132   0.00003  -0.00061   0.00123   0.00078  -3.14108
   D147      -0.17688   0.00039   0.00817   0.05307   0.06085  -0.11603
   D148      -0.99922   0.00018  -0.00227   0.00291   0.00058  -0.99863
   D149       1.02973  -0.00019  -0.00375  -0.00747  -0.01133   1.01840
   D150       3.13235   0.00062  -0.01308  -0.01237  -0.02546   3.10689
   D151       2.33052  -0.00016  -0.01119  -0.05098  -0.06224   2.26827
   D152      -1.92372  -0.00052  -0.01268  -0.06136  -0.07416  -1.99788
   D153       0.17890   0.00028  -0.02201  -0.06627  -0.08829   0.09061
   D154      -0.16527  -0.00040  -0.01165  -0.06862  -0.07988  -0.24516
   D155       1.86192  -0.00022  -0.01374  -0.05626  -0.07130   1.79062
   D156      -2.23479  -0.00023  -0.00375  -0.04783  -0.05040  -2.28518
   D157      -0.20759  -0.00004  -0.00583  -0.03547  -0.04182  -0.24941
   D158       1.97771  -0.00058  -0.00098  -0.05137  -0.05173   1.92597
   D159      -2.27828  -0.00040  -0.00307  -0.03901  -0.04315  -2.32143
   D160       1.80667   0.00050  -0.03556  -0.10517  -0.13810   1.66857
   D161      -0.39712  -0.00034  -0.03171  -0.12415  -0.15263  -0.54976
   D162      -1.72532   0.00075   0.07150   0.07406   0.14666  -1.57866
   D163       0.52532  -0.00005   0.07471   0.08582   0.16301   0.68833
         Item               Value     Threshold  Converged?
 Maximum Force            0.001763     0.000450     NO 
 RMS     Force            0.000459     0.000300     NO 
 Maximum Displacement     1.702637     0.001800     NO 
 RMS     Displacement     0.257471     0.001200     NO 
 Predicted change in Energy=-9.215536D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.139720   -2.966008    2.843790
      2          6           0       -2.496336   -3.790168    1.687221
      3          6           0       -1.243816   -3.142582    1.148661
      4          6           0       -1.083836   -2.167690    0.171967
      5          7           0        0.056776   -3.368661    1.641729
      6          6           0        0.934013   -2.533919    0.985529
      7          7           0        0.270952   -1.805004    0.062722
      8          6           0       -4.686201   -0.061543    0.926677
      9          6           0       -4.938974    0.916794   -0.239302
     10          6           0       -4.800466    0.237745   -1.619250
     11          6           0       -3.349046   -0.008662   -1.972402
     12          8           0       -2.584715    1.053262   -2.169617
     13          8           0       -2.894455   -1.207143   -2.112801
     14          6           0       -1.935362    3.925463    2.799241
     15          6           0       -1.656789    4.223158    1.316526
     16          6           0       -0.605309    3.302658    0.761628
     17          6           0       -0.716671    2.168779   -0.031464
     18          7           0        0.774008    3.429132    1.026289
     19          6           0        1.441757    2.390617    0.420878
     20          7           0        0.554893    1.600460   -0.223405
     21          6           0        5.411447    0.156079    2.336453
     22          6           0        6.018792   -0.136692    0.951001
     23          6           0        4.922944   -0.229186   -0.070272
     24          6           0        3.547094   -0.277335    0.101429
     25          7           0        5.115173   -0.298715   -1.461818
     26          6           0        3.883800   -0.344304   -2.080476
     27          7           0        2.905944   -0.336484   -1.156160
     28         30           0        0.838811   -0.221616   -1.156143
     29          1           0       -4.050663   -3.462183    3.208737
     30          1           0       -3.410390   -1.966016    2.504935
     31          1           0       -2.454525   -2.855643    3.698139
     32          1           0       -3.216034   -3.872488    0.859495
     33          1           0       -2.270708   -4.803559    2.050752
     34          1           0       -1.830427   -1.797401   -0.511941
     35          1           0        0.302219   -4.050219    2.351553
     36          1           0        1.998810   -2.523049    1.149645
     37          1           0       -3.668626   -0.459982    0.870611
     38          1           0       -5.386023   -0.907410    0.891615
     39          1           0       -4.802314    0.456040    1.889975
     40          1           0       -5.968670    1.314755   -0.178001
     41          1           0       -4.213909    1.743813   -0.172033
     42          1           0       -5.303412   -0.741234   -1.590327
     43          1           0       -5.260977    0.882421   -2.379596
     44          1           0       -2.666917    3.108369    2.891606
     45          1           0       -2.346441    4.819199    3.289436
     46          1           0       -1.020808    3.633654    3.337983
     47          1           0       -2.581763    4.067379    0.745548
     48          1           0       -1.345462    5.277334    1.207075
     49          1           0       -1.586991    1.786210   -0.541867
     50          1           0        1.201224    4.176407    1.563055
     51          1           0        2.509926    2.248928    0.450009
     52          1           0        5.240283    1.239266    2.461149
     53          1           0        4.462565   -0.377162    2.488180
     54          1           0        6.108847   -0.161879    3.119964
     55          1           0        6.552143   -1.103151    0.994406
     56          1           0        6.737254    0.652174    0.673122
     57          1           0        3.003083   -0.240844    1.032511
     58          1           0        6.014042   -0.293007   -1.934235
     59          1           0        3.736671   -0.384326   -3.149028
     60          8           0       -0.519419   -0.204977   -2.609305
     61          1           0       -1.130299   -0.972942   -2.753297
     62          1           0       -1.315469    0.561551   -2.553613
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709965      0.0990501      0.0858523
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3042.4793595832 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20143 LenP2D=   76084.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.50D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960    0.003960    0.007320   -0.003159 Ang=   1.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.44904012     A.U. after   14 cycles
            NFock= 14  Conv=0.47D-08     -V/T= 1.9702
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20143 LenP2D=   76084.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.002360710    0.002747111    0.001324337
      3        6           0.003956829    0.003911495   -0.001984911
      4        6          -0.000811925   -0.006690366   -0.001172142
      5        7          -0.000799503    0.005823346   -0.001178702
      6        6          -0.002569784   -0.005129265   -0.003182803
      7        7          -0.001847460   -0.002846798    0.010606146
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.005244075    0.000554294    0.002440761
     10        6          -0.000868858   -0.005484335    0.003777392
     11        6           0.000199211    0.000059202   -0.013083152
     12        8           0.003090311   -0.000074975    0.000857042
     13        8          -0.003482562   -0.001642162    0.002031694
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.005670416    0.000925317   -0.005775241
     16        6           0.002347793   -0.002500515   -0.007118677
     17        6           0.002892933    0.004717341    0.002533600
     18        7          -0.001662205   -0.003525985   -0.000775015
     19        6          -0.007542173    0.000607035   -0.000036931
     20        7           0.004660896    0.005641103    0.004141506
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.002401035   -0.006438321   -0.001545880
     23        6          -0.004407917   -0.002036086   -0.006220340
     24        6           0.002968234    0.002581369   -0.004842837
     25        7          -0.006155406    0.002994262    0.000346236
     26        6           0.000297030   -0.001980941    0.003491779
     27        7           0.008454143    0.000115576    0.001250018
     28       30          -0.007610049   -0.001111154   -0.006216964
     29        1           0.001787363    0.000278016   -0.001369833
     30        1          -0.000885882    0.001806809   -0.001277005
     31        1          -0.000439756   -0.001290394   -0.001695347
     32        1           0.001962052   -0.001729147    0.002830851
     33        1          -0.001471193   -0.000026236   -0.002324404
     34        1          -0.002381799    0.002440018   -0.001119617
     35        1           0.000416906    0.001631913   -0.000377769
     36        1          -0.000057085   -0.000986259    0.000768136
     37        1           0.002152802   -0.001289057    0.000720196
     38        1           0.000161057    0.000701253    0.000907530
     39        1          -0.000236272   -0.002303228    0.000137718
     40        1           0.006459625    0.001800161    0.003282576
     41        1          -0.006165740    0.001918888   -0.001401357
     42        1          -0.001242098    0.004684171   -0.003674293
     43        1           0.002188694   -0.002702675   -0.001242548
     44        1           0.003398609    0.001753576    0.002156976
     45        1          -0.000988209   -0.003241135    0.000857610
     46        1          -0.002543356    0.001288400    0.000017827
     47        1           0.003196860    0.004470141   -0.001233932
     48        1          -0.002071815   -0.004172397   -0.002757609
     49        1          -0.002296798   -0.000911140    0.000396203
     50        1          -0.000286792   -0.001282178   -0.000860348
     51        1          -0.000558719    0.000963190    0.000412099
     52        1          -0.001960207   -0.005154421    0.000665660
     53        1           0.004663650    0.000589585    0.002214943
     54        1          -0.001528994    0.001301428    0.000937287
     55        1           0.001380203    0.004753267   -0.002037641
     56        1          -0.000080598   -0.004313148    0.001224921
     57        1          -0.001786014    0.000068726   -0.003688961
     58        1          -0.001888726    0.000053476    0.000304352
     59        1           0.000748589   -0.000117890    0.000409972
     60        8           0.003889518    0.008857468    0.001291518
     61        1           0.001893533   -0.007257973    0.001097349
     62        1           0.002990598   -0.000901662    0.004561610
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013083152 RMS     0.003212109

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013890680 RMS     0.002549346
 Search for a local minimum.
 Step number   3 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    2
 DE=  1.20D-03 DEPred=-9.22D-03 R=-1.31D-01
 Trust test=-1.31D-01 RLast= 4.43D+00 DXMaxT set to 2.52D-01
 ITU= -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.47903.
 Iteration  1 RMS(Cart)=  0.07613236 RMS(Int)=  0.05679173
 Iteration  2 RMS(Cart)=  0.05488274 RMS(Int)=  0.01133828
 Iteration  3 RMS(Cart)=  0.01279707 RMS(Int)=  0.00042204
 Iteration  4 RMS(Cart)=  0.00040925 RMS(Int)=  0.00014592
 Iteration  5 RMS(Cart)=  0.00000032 RMS(Int)=  0.00014592
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00100   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00126   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390  -0.00141   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00077   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652  -0.00261   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00182   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00355   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00177   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.01029   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00186   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00753   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00667   0.00000   0.00000   0.00000   4.33661
    R1        2.94630  -0.00302  -0.00515   0.00000  -0.00523   2.94107
    R2        2.07801  -0.00207  -0.00276   0.00000  -0.00275   2.07525
    R3        2.05978   0.00228   0.00284   0.00000   0.00286   2.06264
    R4        2.08006  -0.00171  -0.00266   0.00000  -0.00265   2.07741
    R5        2.85231  -0.00420  -0.00678   0.00000  -0.00679   2.84552
    R6        2.07859  -0.00328  -0.00380   0.00000  -0.00380   2.07478
    R7        2.07872  -0.00105  -0.00096   0.00000  -0.00096   2.07776
    R8        2.62525  -0.00513  -0.00439   0.00000  -0.00442   2.62083
    R9        2.66295  -0.00386  -0.00598   0.00000  -0.00598   2.65697
   R10        2.65836  -0.00103   0.00140   0.00000   0.00137   2.65973
   R11        2.03726   0.00320   0.00332   0.00000   0.00332   2.04058
   R12        2.60271  -0.00822  -0.00683   0.00000  -0.00680   2.59591
   R13        1.91657  -0.00125  -0.00137   0.00000  -0.00137   1.91520
   R14        2.55116  -0.00327  -0.00463   0.00000  -0.00460   2.54655
   R15        2.03604   0.00005  -0.00019   0.00000  -0.00019   2.03585
   R16        3.92555   0.00169   0.01129   0.00000   0.01129   3.93684
   R17        2.91566   0.00337   0.01028   0.00000   0.01032   2.92598
   R18        2.06781   0.00243   0.00218   0.00000   0.00219   2.07000
   R19        2.07567  -0.00066  -0.00104   0.00000  -0.00104   2.07462
   R20        2.07811  -0.00095  -0.00125   0.00000  -0.00128   2.07683
   R21        2.91811   0.00900   0.00789   0.00000   0.00793   2.92604
   R22        2.08933  -0.00515  -0.00664   0.00000  -0.00664   2.08268
   R23        2.08231  -0.00271  -0.00351   0.00000  -0.00351   2.07879
   R24        2.86096   0.00365   0.00745   0.00000   0.00746   2.86842
   R25        2.08058  -0.00372  -0.00535   0.00000  -0.00535   2.07523
   R26        2.07509  -0.00165  -0.00015   0.00000  -0.00015   2.07494
   R27        2.50043   0.00171  -0.00138   0.00000  -0.00169   2.49874
   R28        2.43674   0.00107   0.00406   0.00000   0.00391   2.44064
   R29        2.67262  -0.00180   0.00641   0.00000   0.00632   2.67894
   R30        3.57420   0.00247  -0.03540   0.00000  -0.03516   3.53904
   R31        2.90592   0.01389   0.01958   0.00000   0.01953   2.92546
   R32        2.07985  -0.00336  -0.00419   0.00000  -0.00416   2.07569
   R33        2.07702  -0.00190  -0.00311   0.00000  -0.00314   2.07388
   R34        2.08025  -0.00245  -0.00345   0.00000  -0.00342   2.07683
   R35        2.84141  -0.00130  -0.00331   0.00000  -0.00328   2.83813
   R36        2.07514  -0.00271  -0.00308   0.00000  -0.00308   2.07206
   R37        2.08743  -0.00427  -0.00514   0.00000  -0.00514   2.08229
   R38        2.62330  -0.00444  -0.00358   0.00000  -0.00362   2.61968
   R39        2.66482  -0.00564  -0.00573   0.00000  -0.00574   2.65908
   R40        2.65687   0.00001   0.00317   0.00000   0.00317   2.66004
   R41        2.03909   0.00200   0.00293   0.00000   0.00293   2.04202
   R42        2.59858  -0.00645  -0.00663   0.00000  -0.00658   2.59200
   R43        1.91698  -0.00152  -0.00178   0.00000  -0.00178   1.91520
   R44        2.55356  -0.00549  -0.00598   0.00000  -0.00594   2.54763
   R45        2.03697  -0.00068  -0.00091   0.00000  -0.00091   2.03606
   R46        3.90519   0.00354   0.02024   0.00000   0.02027   3.92546
   R47        2.91169   0.00913   0.01329   0.00000   0.01330   2.92498
   R48        2.08568  -0.00470  -0.00724   0.00000  -0.00723   2.07845
   R49        2.07676  -0.00398  -0.00317   0.00000  -0.00319   2.07357
   R50        2.07126  -0.00069  -0.00114   0.00000  -0.00114   2.07012
   R51        2.83612   0.00679   0.00323   0.00000   0.00324   2.83936
   R52        2.08760  -0.00359  -0.00446   0.00000  -0.00446   2.08315
   R53        2.08360  -0.00344  -0.00331   0.00000  -0.00331   2.08030
   R54        2.62173  -0.00442  -0.00412   0.00000  -0.00411   2.61761
   R55        2.65786  -0.00163  -0.00218   0.00000  -0.00216   2.65570
   R56        2.66987  -0.00592  -0.00540   0.00000  -0.00542   2.66445
   R57        2.03897  -0.00231  -0.00169   0.00000  -0.00169   2.03729
   R58        2.60556  -0.00616  -0.00517   0.00000  -0.00516   2.60040
   R59        1.91896  -0.00181  -0.00179   0.00000  -0.00179   1.91717
   R60        2.54280  -0.00618  -0.00475   0.00000  -0.00477   2.53804
   R61        2.03973  -0.00051  -0.00082   0.00000  -0.00082   2.03890
   R62        3.91234   0.00017   0.01451   0.00000   0.01452   3.92686
   R63        3.75896  -0.00708  -0.03997   0.00000  -0.03998   3.71898
   R64        1.87424   0.00616   0.00998   0.00000   0.01024   1.88448
   R65        2.09100  -0.00400  -0.01497   0.00000  -0.01491   2.07609
    A1        1.92786  -0.00110  -0.00150   0.00000  -0.00147   1.92639
    A2        1.93566  -0.00006  -0.00130   0.00000  -0.00128   1.93438
    A3        1.95185  -0.00140  -0.00404   0.00000  -0.00401   1.94784
    A4        1.88749   0.00053   0.00026   0.00000   0.00024   1.88773
    A5        1.87898   0.00101   0.00172   0.00000   0.00171   1.88069
    A6        1.87957   0.00116   0.00518   0.00000   0.00516   1.88473
    A7        1.96095  -0.00182  -0.00531   0.00000  -0.00530   1.95565
    A8        1.90475   0.00054   0.00241   0.00000   0.00241   1.90716
    A9        1.90337   0.00144   0.00689   0.00000   0.00688   1.91024
   A10        1.88238   0.00090   0.00712   0.00000   0.00711   1.88949
   A11        1.92087   0.00055   0.00322   0.00000   0.00321   1.92408
   A12        1.89015  -0.00164  -0.01482   0.00000  -0.01483   1.87532
   A13        2.27509   0.00052   0.00522   0.00000   0.00529   2.28038
   A14        2.17999  -0.00314  -0.00974   0.00000  -0.00972   2.17027
   A15        1.82585   0.00260   0.00387   0.00000   0.00382   1.82967
   A16        1.92456  -0.00448  -0.00642   0.00000  -0.00631   1.91825
   A17        2.22344   0.00266   0.00512   0.00000   0.00538   2.22882
   A18        2.12837   0.00200   0.00409   0.00000   0.00436   2.13272
   A19        1.90066   0.00064   0.00096   0.00000   0.00098   1.90163
   A20        2.18469   0.00050   0.00097   0.00000   0.00096   2.18566
   A21        2.19765  -0.00115  -0.00190   0.00000  -0.00191   2.19575
   A22        1.91780  -0.00113  -0.00163   0.00000  -0.00158   1.91622
   A23        2.16881  -0.00063  -0.00325   0.00000  -0.00326   2.16555
   A24        2.19453   0.00187   0.00527   0.00000   0.00526   2.19979
   A25        1.85534   0.00244   0.00343   0.00000   0.00338   1.85873
   A26        2.10058   0.00017  -0.00982   0.00000  -0.00974   2.09084
   A27        2.31633  -0.00254   0.00659   0.00000   0.00657   2.32290
   A28        1.92252   0.00101   0.00479   0.00000   0.00481   1.92733
   A29        1.93885  -0.00003   0.00184   0.00000   0.00183   1.94068
   A30        1.92435   0.00248   0.01048   0.00000   0.01052   1.93487
   A31        1.88646  -0.00049  -0.00570   0.00000  -0.00571   1.88075
   A32        1.89068  -0.00134  -0.00193   0.00000  -0.00186   1.88881
   A33        1.89985  -0.00175  -0.01030   0.00000  -0.01028   1.88957
   A34        1.96253   0.00031   0.01239   0.00000   0.01258   1.97511
   A35        1.91656  -0.00058  -0.00245   0.00000  -0.00242   1.91414
   A36        1.89861   0.00095   0.01594   0.00000   0.01593   1.91454
   A37        1.86645   0.00283   0.00614   0.00000   0.00617   1.87262
   A38        1.90242  -0.00091  -0.00653   0.00000  -0.00634   1.89607
   A39        1.91695  -0.00270  -0.02780   0.00000  -0.02782   1.88913
   A40        1.94552  -0.00129   0.00577   0.00000   0.00591   1.95143
   A41        1.90346   0.00222   0.01306   0.00000   0.01321   1.91666
   A42        1.89969   0.00179  -0.00072   0.00000  -0.00077   1.89892
   A43        1.87481   0.00013   0.01001   0.00000   0.01019   1.88500
   A44        1.91355  -0.00080  -0.01365   0.00000  -0.01368   1.89987
   A45        1.92692  -0.00211  -0.01522   0.00000  -0.01526   1.91165
   A46        2.04647   0.00087   0.00051   0.00000   0.00050   2.04697
   A47        2.11140  -0.00150  -0.00283   0.00000  -0.00279   2.10861
   A48        2.12475   0.00077   0.00259   0.00000   0.00268   2.12743
   A49        1.85443   0.00127   0.00541   0.00000   0.00548   1.85992
   A50        1.82411  -0.00162  -0.00481   0.00000  -0.00407   1.82004
   A51        1.92309   0.00270   0.00734   0.00000   0.00735   1.93044
   A52        1.91810   0.00278   0.00434   0.00000   0.00438   1.92249
   A53        1.95271   0.00059  -0.00231   0.00000  -0.00230   1.95041
   A54        1.89405  -0.00261  -0.00604   0.00000  -0.00603   1.88802
   A55        1.89056  -0.00210  -0.00057   0.00000  -0.00061   1.88995
   A56        1.88389  -0.00163  -0.00326   0.00000  -0.00326   1.88063
   A57        1.94336   0.00220   0.00418   0.00000   0.00432   1.94768
   A58        1.89789   0.00153   0.01105   0.00000   0.01108   1.90898
   A59        1.90853   0.00119   0.00330   0.00000   0.00325   1.91177
   A60        1.88631  -0.00166   0.00411   0.00000   0.00418   1.89050
   A61        1.92898  -0.00121  -0.00253   0.00000  -0.00254   1.92644
   A62        1.89786  -0.00215  -0.02092   0.00000  -0.02092   1.87694
   A63        2.28469   0.00192   0.00625   0.00000   0.00648   2.29117
   A64        2.16499  -0.00269  -0.00964   0.00000  -0.00943   2.15556
   A65        1.83273   0.00074   0.00140   0.00000   0.00142   1.83415
   A66        1.91305  -0.00132  -0.00260   0.00000  -0.00255   1.91050
   A67        2.24534  -0.00005  -0.00043   0.00000  -0.00022   2.24511
   A68        2.11950   0.00145   0.00514   0.00000   0.00533   2.12483
   A69        1.90140   0.00027   0.00043   0.00000   0.00040   1.90180
   A70        2.18622   0.00025   0.00030   0.00000   0.00031   2.18654
   A71        2.19542  -0.00052  -0.00072   0.00000  -0.00071   2.19471
   A72        1.91009   0.00158   0.00212   0.00000   0.00214   1.91223
   A73        2.17557  -0.00177  -0.00477   0.00000  -0.00477   2.17080
   A74        2.19740   0.00020   0.00250   0.00000   0.00251   2.19991
   A75        1.86724  -0.00127  -0.00131   0.00000  -0.00136   1.86587
   A76        2.14395   0.00240  -0.00247   0.00000  -0.00246   2.14149
   A77        2.26608  -0.00118   0.00420   0.00000   0.00425   2.27033
   A78        1.92752   0.00249   0.01329   0.00000   0.01332   1.94083
   A79        1.95227   0.00159  -0.00347   0.00000  -0.00348   1.94879
   A80        1.91436   0.00198   0.00586   0.00000   0.00591   1.92026
   A81        1.90361  -0.00200  -0.00880   0.00000  -0.00882   1.89478
   A82        1.87823  -0.00166  -0.00287   0.00000  -0.00279   1.87544
   A83        1.88591  -0.00265  -0.00468   0.00000  -0.00468   1.88123
   A84        1.91322   0.01335   0.02726   0.00000   0.02746   1.94067
   A85        1.89780  -0.00177   0.00410   0.00000   0.00427   1.90207
   A86        1.92572  -0.00384  -0.00213   0.00000  -0.00213   1.92359
   A87        1.90217  -0.00245   0.00030   0.00000   0.00059   1.90276
   A88        1.92664  -0.00502  -0.00749   0.00000  -0.00742   1.91922
   A89        1.89783  -0.00036  -0.02377   0.00000  -0.02373   1.87410
   A90        2.26795   0.00586   0.00938   0.00000   0.00939   2.27733
   A91        2.18524  -0.00272  -0.00687   0.00000  -0.00687   2.17837
   A92        1.82996  -0.00314  -0.00251   0.00000  -0.00251   1.82745
   A93        1.91913   0.00085   0.00090   0.00000   0.00088   1.92001
   A94        2.22136   0.00301   0.00899   0.00000   0.00902   2.23037
   A95        2.14209  -0.00384  -0.00967   0.00000  -0.00964   2.13245
   A96        1.90023   0.00233   0.00219   0.00000   0.00221   1.90244
   A97        2.19073  -0.00056   0.00070   0.00000   0.00071   2.19144
   A98        2.19195  -0.00175  -0.00279   0.00000  -0.00279   2.18916
   A99        1.91835  -0.00177  -0.00181   0.00000  -0.00184   1.91651
   A100       2.17384   0.00019  -0.00260   0.00000  -0.00258   2.17126
   A101       2.19099   0.00158   0.00442   0.00000   0.00443   2.19542
   A102       1.85657   0.00177   0.00138   0.00000   0.00142   1.85799
   A103       2.03843  -0.00302  -0.00853   0.00000  -0.00842   2.03001
   A104       2.38317   0.00126   0.00413   0.00000   0.00430   2.38746
   A105       1.94945  -0.00089   0.01204   0.00000   0.01224   1.96170
   A106       1.80355  -0.00040  -0.00951   0.00000  -0.00968   1.79387
   A107       1.82179   0.00114  -0.00651   0.00000  -0.00652   1.81527
   A108       1.75799  -0.00124  -0.01267   0.00000  -0.01266   1.74533
   A109       1.80138   0.00238   0.00837   0.00000   0.00826   1.80964
   A110       2.32159  -0.00124   0.01171   0.00000   0.01182   2.33341
   A111       2.11782  -0.00167  -0.00656   0.00000  -0.00722   2.11060
   A112       2.04909  -0.00111  -0.00524   0.00000  -0.00532   2.04376
   A113       1.67156   0.00183   0.00442   0.00000   0.00517   1.67673
   A114       2.24108  -0.00198   0.03320   0.00000   0.03415   2.27523
   A115       2.69093   0.00017  -0.00439   0.00000  -0.00330   2.68763
    D1        3.13670   0.00003  -0.00685   0.00000  -0.00685   3.12984
    D2        1.04975  -0.00031  -0.01400   0.00000  -0.01401   1.03574
    D3       -1.01193   0.00052  -0.00148   0.00000  -0.00148  -1.01342
    D4        1.04425   0.00012  -0.00536   0.00000  -0.00536   1.03890
    D5       -1.04269  -0.00022  -0.01252   0.00000  -0.01252  -1.05521
    D6       -3.10438   0.00062   0.00001   0.00000   0.00001  -3.10436
    D7       -1.05415  -0.00037  -0.00833   0.00000  -0.00832  -1.06247
    D8       -3.14109  -0.00071  -0.01548   0.00000  -0.01548   3.12661
    D9        1.08041   0.00013  -0.00296   0.00000  -0.00295   1.07745
   D10       -1.50241   0.00034   0.01556   0.00000   0.01555  -1.48687
   D11        1.55562   0.00010   0.00506   0.00000   0.00505   1.56066
   D12        0.59752   0.00049   0.01999   0.00000   0.01999   0.61752
   D13       -2.62764   0.00026   0.00950   0.00000   0.00949  -2.61814
   D14        2.65616  -0.00065   0.00811   0.00000   0.00811   2.66427
   D15       -0.56900  -0.00088  -0.00239   0.00000  -0.00239  -0.57139
   D16        3.07288  -0.00088  -0.01499   0.00000  -0.01490   3.05798
   D17       -0.19332   0.00084   0.02178   0.00000   0.02179  -0.17152
   D18        0.00209  -0.00047  -0.00542   0.00000  -0.00540  -0.00331
   D19        3.01908   0.00124   0.03136   0.00000   0.03130   3.05038
   D20       -3.05860  -0.00066   0.00659   0.00000   0.00659  -3.05202
   D21        0.10249  -0.00002   0.00487   0.00000   0.00488   0.10737
   D22        0.01721  -0.00086  -0.00138   0.00000  -0.00141   0.01580
   D23       -3.10489  -0.00022  -0.00310   0.00000  -0.00311  -3.10800
   D24       -0.02073   0.00166   0.01030   0.00000   0.01028  -0.01045
   D25       -3.02334   0.00144   0.00827   0.00000   0.00822  -3.01513
   D26       -3.04569  -0.00004  -0.02418   0.00000  -0.02417  -3.06987
   D27        0.23488  -0.00025  -0.02620   0.00000  -0.02623   0.20865
   D28       -0.03130   0.00200   0.00804   0.00000   0.00805  -0.02325
   D29       -3.10759   0.00027   0.00080   0.00000   0.00081  -3.10678
   D30        3.09061   0.00138   0.00981   0.00000   0.00981   3.10042
   D31        0.01432  -0.00035   0.00257   0.00000   0.00256   0.01689
   D32        0.03156  -0.00217  -0.01109   0.00000  -0.01106   0.02050
   D33        3.00972  -0.00152  -0.01060   0.00000  -0.01055   2.99917
   D34        3.10666  -0.00053  -0.00403   0.00000  -0.00404   3.10262
   D35       -0.19836   0.00013  -0.00354   0.00000  -0.00353  -0.20189
   D36        1.41191   0.00202   0.01447   0.00000   0.01446   1.42636
   D37       -2.99563   0.00008  -0.00038   0.00000  -0.00027  -2.99590
   D38       -0.52281  -0.00095   0.00307   0.00000   0.00310  -0.51971
   D39       -1.54771   0.00118   0.01273   0.00000   0.01267  -1.53504
   D40        0.32794  -0.00076  -0.00212   0.00000  -0.00205   0.32588
   D41        2.80076  -0.00179   0.00132   0.00000   0.00131   2.80207
   D42        1.06438  -0.00136  -0.31393   0.00000  -0.31399   0.75039
   D43        3.14027   0.00201  -0.29970   0.00000  -0.29970   2.84057
   D44       -1.04457  -0.00106  -0.32553   0.00000  -0.32545  -1.37002
   D45       -1.02534  -0.00139  -0.31113   0.00000  -0.31118  -1.33652
   D46        1.05054   0.00198  -0.29690   0.00000  -0.29688   0.75366
   D47       -3.13429  -0.00109  -0.32273   0.00000  -0.32264   2.82625
   D48       -3.13306  -0.00082  -0.30640   0.00000  -0.30649   2.84363
   D49       -1.05718   0.00255  -0.29217   0.00000  -0.29220  -1.34938
   D50        1.04117  -0.00052  -0.31800   0.00000  -0.31795   0.72322
   D51       -1.30766   0.00116   0.08058   0.00000   0.08057  -1.22709
   D52        0.75949   0.00194   0.10565   0.00000   0.10555   0.86504
   D53        2.86276   0.00179   0.09446   0.00000   0.09441   2.95717
   D54        2.87055  -0.00018   0.07171   0.00000   0.07176   2.94230
   D55       -1.34549   0.00061   0.09677   0.00000   0.09674  -1.24876
   D56        0.75777   0.00045   0.08558   0.00000   0.08560   0.84337
   D57        0.79911   0.00193   0.10450   0.00000   0.10457   0.90368
   D58        2.86625   0.00271   0.12956   0.00000   0.12955   2.99580
   D59       -1.31366   0.00256   0.11837   0.00000   0.11841  -1.19525
   D60       -1.15320   0.00323  -0.02409   0.00000  -0.02414  -1.17733
   D61        2.02387  -0.00123  -0.03974   0.00000  -0.03973   1.98413
   D62        3.04576   0.00119  -0.05054   0.00000  -0.05052   2.99524
   D63       -0.06036  -0.00328  -0.06619   0.00000  -0.06612  -0.12648
   D64        0.95146   0.00410  -0.03040   0.00000  -0.03042   0.92104
   D65       -2.15466  -0.00036  -0.04605   0.00000  -0.04602  -2.20068
   D66       -3.08593  -0.00455  -0.01707   0.00000  -0.01696  -3.10289
   D67        0.01990  -0.00010  -0.00130   0.00000  -0.00130   0.01860
   D68        3.02160   0.00433   0.03615   0.00000   0.03636   3.05795
   D69       -0.08292  -0.00033   0.01979   0.00000   0.02009  -0.06283
   D70       -0.40217   0.00054   0.02879   0.00000   0.02800  -0.37417
   D71        0.47680  -0.00145  -0.07729   0.00000  -0.07738   0.39942
   D72       -1.47420   0.00120   0.40612   0.00000   0.40615  -1.06805
   D73        0.60229   0.00146   0.42117   0.00000   0.42117   1.02346
   D74        2.67228   0.00045   0.40423   0.00000   0.40424   3.07652
   D75        2.72264   0.00099   0.40619   0.00000   0.40621   3.12886
   D76       -1.48405   0.00124   0.42124   0.00000   0.42123  -1.06282
   D77        0.58594   0.00024   0.40429   0.00000   0.40430   0.99024
   D78        0.63011   0.00079   0.40889   0.00000   0.40888   1.03899
   D79        2.70661   0.00104   0.42394   0.00000   0.42390   3.13050
   D80       -1.50659   0.00004   0.40699   0.00000   0.40697  -1.09962
   D81        1.77081  -0.00056  -0.04763   0.00000  -0.04764   1.72317
   D82       -1.32179   0.00024  -0.01220   0.00000  -0.01220  -1.33399
   D83       -0.31259  -0.00270  -0.06660   0.00000  -0.06661  -0.37920
   D84        2.87800  -0.00190  -0.03117   0.00000  -0.03117   2.84683
   D85       -2.38751   0.00162  -0.04233   0.00000  -0.04232  -2.42983
   D86        0.80308   0.00242  -0.00690   0.00000  -0.00687   0.79620
   D87       -3.07824   0.00070   0.02911   0.00000   0.02887  -3.04937
   D88        0.17418  -0.00023  -0.00221   0.00000  -0.00240   0.17178
   D89        0.02133  -0.00007  -0.00197   0.00000  -0.00201   0.01933
   D90       -3.00944  -0.00100  -0.03329   0.00000  -0.03327  -3.04271
   D91        3.08955  -0.00038  -0.02529   0.00000  -0.02544   3.06411
   D92       -0.06953  -0.00042  -0.02501   0.00000  -0.02514  -0.09467
   D93       -0.01371   0.00019   0.00190   0.00000   0.00193  -0.01179
   D94        3.11039   0.00015   0.00219   0.00000   0.00223   3.11262
   D95       -0.02136  -0.00009   0.00132   0.00000   0.00135  -0.02001
   D96        3.01393  -0.00057   0.00547   0.00000   0.00556   3.01950
   D97        3.01882   0.00067   0.02983   0.00000   0.02970   3.04852
   D98       -0.22907   0.00018   0.03397   0.00000   0.03391  -0.19516
   D99        0.00085  -0.00029  -0.00121   0.00000  -0.00122  -0.00036
   D100       3.12668  -0.00002  -0.00802   0.00000  -0.00806   3.11862
   D101      -3.12313  -0.00026  -0.00151   0.00000  -0.00153  -3.12467
   D102       0.00269   0.00001  -0.00832   0.00000  -0.00838  -0.00569
   D103       0.01234   0.00024  -0.00004   0.00000  -0.00005   0.01228
   D104      -3.01290   0.00047  -0.00403   0.00000  -0.00409  -3.01699
   D105      -3.11324  -0.00002   0.00703   0.00000   0.00701  -3.10623
   D106       0.14470   0.00022   0.00304   0.00000   0.00297   0.14768
   D107      -1.28553  -0.00087  -0.04963   0.00000  -0.04963  -1.33516
   D108       3.09266   0.00048  -0.03653   0.00000  -0.03655   3.05610
   D109       0.66209   0.00131  -0.04753   0.00000  -0.04767   0.61442
   D110       1.72353  -0.00140  -0.04493   0.00000  -0.04487   1.67866
   D111      -0.18147  -0.00004  -0.03183   0.00000  -0.03180  -0.21327
   D112      -2.61204   0.00079  -0.04283   0.00000  -0.04292  -2.65496
   D113      -1.46510   0.00254   0.46877   0.00000   0.46869  -0.99641
   D114       2.74021  -0.00126   0.44868   0.00000   0.44871  -3.09426
   D115       0.66024   0.00256   0.47632   0.00000   0.47627   1.13650
   D116       0.65857   0.00283   0.46439   0.00000   0.46434   1.12291
   D117      -1.41931  -0.00097   0.44430   0.00000   0.44436  -0.97495
   D118       2.78391   0.00284   0.47194   0.00000   0.47191  -3.02737
   D119       2.75084   0.00185   0.46016   0.00000   0.46016  -3.07219
   D120       0.67296  -0.00195   0.44007   0.00000   0.44018   1.11314
   D121      -1.40701   0.00186   0.46771   0.00000   0.46773  -0.93928
   D122      -0.17473  -0.00057  -0.04834   0.00000  -0.04826  -0.22299
   D123       2.97756  -0.00134  -0.04902   0.00000  -0.04896   2.92859
   D124       1.90045   0.00369  -0.02599   0.00000  -0.02599   1.87446
   D125      -1.23044   0.00292  -0.02668   0.00000  -0.02670  -1.25714
   D126      -2.29951  -0.00130  -0.05889   0.00000  -0.05892  -2.35842
   D127       0.85278  -0.00207  -0.05958   0.00000  -0.05962   0.79316
   D128       3.12218   0.00040   0.00410   0.00000   0.00411   3.12629
   D129       0.01764   0.00001  -0.00467   0.00000  -0.00459   0.01305
   D130      -0.02846   0.00105   0.00464   0.00000   0.00467  -0.02378
   D131      -3.13300   0.00065  -0.00412   0.00000  -0.00402  -3.13702
   D132      -3.11905  -0.00055  -0.00465   0.00000  -0.00465  -3.12370
   D133      -0.00165   0.00023   0.00191   0.00000   0.00192   0.00027
   D134       0.03103  -0.00121  -0.00526   0.00000  -0.00528   0.02575
   D135      -3.13476  -0.00043   0.00130   0.00000   0.00129  -3.13347
   D136       0.01549  -0.00041  -0.00228   0.00000  -0.00230   0.01319
   D137      -3.03638  -0.00053   0.01862   0.00000   0.01871  -3.01767
   D138       3.12204   0.00014   0.00624   0.00000   0.00628   3.12831
   D139       0.07016   0.00001   0.02714   0.00000   0.02729   0.09745
   D140      -0.02280   0.00098   0.00407   0.00000   0.00407  -0.01873
   D141       3.12288   0.00054   0.00332   0.00000   0.00336   3.12625
   D142      -3.14018   0.00018  -0.00253   0.00000  -0.00255   3.14045
   D143       0.00550  -0.00027  -0.00327   0.00000  -0.00325   0.00225
   D144       0.00466  -0.00035  -0.00112   0.00000  -0.00111   0.00355
   D145       3.02970  -0.00052  -0.02989   0.00000  -0.02975   2.99996
   D146      -3.14108   0.00009  -0.00038   0.00000  -0.00041  -3.14149
   D147      -0.11603  -0.00008  -0.02915   0.00000  -0.02905  -0.14508
   D148      -0.99863   0.00035  -0.00028   0.00000  -0.00026  -0.99890
   D149       1.01840  -0.00118   0.00543   0.00000   0.00546   1.02386
   D150       3.10689   0.00014   0.01220   0.00000   0.01220   3.11909
   D151       2.26827   0.00028   0.02982   0.00000   0.02984   2.29811
   D152      -1.99788  -0.00125   0.03552   0.00000   0.03556  -1.96232
   D153       0.09061   0.00007   0.04229   0.00000   0.04230   0.13291
   D154      -0.24516  -0.00008   0.03827   0.00000   0.03818  -0.20698
   D155       1.79062   0.00008   0.03416   0.00000   0.03443   1.82505
   D156      -2.28518  -0.00051   0.02414   0.00000   0.02387  -2.26132
   D157      -0.24941  -0.00035   0.02003   0.00000   0.02012  -0.22928
   D158       1.92597  -0.00043   0.02478   0.00000   0.02464   1.95061
   D159      -2.32143  -0.00027   0.02067   0.00000   0.02089  -2.30054
   D160       1.66857   0.00007   0.06615   0.00000   0.06555   1.73413
   D161      -0.54976   0.00097   0.07312   0.00000   0.07241  -0.47735
   D162      -1.57866   0.00057  -0.07026   0.00000  -0.07053  -1.64919
   D163       0.68833  -0.00077  -0.07809   0.00000  -0.07869   0.60964
         Item               Value     Threshold  Converged?
 Maximum Force            0.013921     0.000450     NO 
 RMS     Force            0.002454     0.000300     NO 
 Maximum Displacement     0.833637     0.001800     NO 
 RMS     Displacement     0.126232     0.001200     NO 
 Predicted change in Energy=-7.033298D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.093034   -2.972720    2.858540
      2          6           0       -2.476362   -3.810480    1.700918
      3          6           0       -1.236518   -3.168600    1.136859
      4          6           0       -1.087553   -2.192088    0.163368
      5          7           0        0.065177   -3.402710    1.613972
      6          6           0        0.938524   -2.573530    0.953086
      7          7           0        0.268420   -1.832739    0.048567
      8          6           0       -4.651337   -0.073929    0.942414
      9          6           0       -4.974468    0.923805   -0.196681
     10          6           0       -4.837140    0.302132   -1.608129
     11          6           0       -3.387309    0.029996   -1.965839
     12          8           0       -2.598773    1.077281   -2.138531
     13          8           0       -2.958396   -1.179071   -2.114991
     14          6           0       -1.906799    3.921834    2.805534
     15          6           0       -1.582666    4.265689    1.331334
     16          6           0       -0.556623    3.330501    0.758376
     17          6           0       -0.689594    2.205764   -0.041025
     18          7           0        0.817784    3.413301    1.048473
     19          6           0        1.463786    2.361555    0.450252
     20          7           0        0.569923    1.601388   -0.213566
     21          6           0        5.448799    0.171267    2.329659
     22          6           0        6.005926   -0.152889    0.922419
     23          6           0        4.901494   -0.237309   -0.092809
     24          6           0        3.528397   -0.307203    0.075847
     25          7           0        5.092209   -0.272683   -1.484697
     26          6           0        3.864524   -0.326976   -2.103904
     27          7           0        2.889700   -0.352115   -1.180362
     28         30           0        0.815390   -0.229358   -1.163897
     29          1           0       -4.000570   -3.458745    3.240836
     30          1           0       -3.362280   -1.972851    2.513374
     31          1           0       -2.391620   -2.864601    3.698083
     32          1           0       -3.212164   -3.907254    0.891796
     33          1           0       -2.249220   -4.823548    2.062873
     34          1           0       -1.845839   -1.794458   -0.494599
     35          1           0        0.315152   -4.085968    2.319533
     36          1           0        2.004627   -2.572770    1.108183
     37          1           0       -3.759946   -0.660666    0.695313
     38          1           0       -5.480354   -0.775630    1.102442
     39          1           0       -4.462552    0.457088    1.885923
     40          1           0       -6.012633    1.279486   -0.094946
     41          1           0       -4.304341    1.793543   -0.128904
     42          1           0       -5.381605   -0.650641   -1.649865
     43          1           0       -5.259497    0.998807   -2.344260
     44          1           0       -2.321446    2.907710    2.883772
     45          1           0       -2.647946    4.626384    3.203915
     46          1           0       -1.013407    3.979222    3.443012
     47          1           0       -2.495944    4.185622    0.729841
     48          1           0       -1.231458    5.307995    1.264717
     49          1           0       -1.570804    1.837821   -0.546751
     50          1           0        1.257206    4.143053    1.597574
     51          1           0        2.527470    2.195931    0.495184
     52          1           0        4.872136    1.107820    2.323131
     53          1           0        4.804075   -0.633325    2.705164
     54          1           0        6.273472    0.298101    3.039487
     55          1           0        6.534142   -1.119723    0.959885
     56          1           0        6.738506    0.610439    0.618253
     57          1           0        2.975421   -0.303200    1.001303
     58          1           0        5.989048   -0.245721   -1.958204
     59          1           0        3.721452   -0.348983   -3.173090
     60          8           0       -0.556565   -0.209261   -2.574696
     61          1           0       -1.187112   -0.973572   -2.687371
     62          1           0       -1.328561    0.569792   -2.510963
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1699209      0.0991359      0.0855998
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3039.6336285334 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20143 LenP2D=   76011.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Lowest energy guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.001806    0.003797   -0.001767 Ang=   0.52 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.002106   -0.003539    0.001330 Ang=  -0.50 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45581721     A.U. after   10 cycles
            NFock= 10  Conv=0.65D-08     -V/T= 1.9702
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20143 LenP2D=   76011.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001119629    0.001297897    0.000585980
      3        6           0.002119658    0.001991642   -0.001208313
      4        6          -0.000373052   -0.003809006   -0.000934107
      5        7          -0.000339155    0.003819061   -0.000111851
      6        6          -0.000954558   -0.003787747   -0.002546379
      7        7          -0.002005609   -0.000455408    0.006464506
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.002879818    0.000318573    0.001932967
     10        6          -0.001118837   -0.003151597    0.002261121
     11        6          -0.000950708   -0.000948909   -0.009092061
     12        8           0.002196239    0.000182684    0.001056771
     13        8          -0.002036463    0.000077246    0.002272496
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.002489562    0.000783332   -0.000961414
     16        6           0.001987611   -0.001598965   -0.002746737
     17        6           0.001801073    0.002353238    0.001928922
     18        7          -0.000821172   -0.002021412   -0.000263290
     19        6          -0.003810049    0.000842433   -0.000296788
     20        7           0.001812437    0.002767208    0.001955046
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.001319687   -0.002760803    0.001204261
     23        6          -0.002727783   -0.002391204   -0.002755965
     24        6           0.002031304    0.001809781   -0.001881436
     25        7          -0.003509747    0.001909642    0.000111467
     26        6           0.000375573   -0.001769121    0.001660551
     27        7           0.004108619    0.000489652    0.000848313
     28       30          -0.003243516   -0.000847466   -0.002519905
     29        1           0.000974376    0.000091509   -0.000774944
     30        1          -0.000487993    0.001033938   -0.000665621
     31        1          -0.000245491   -0.000663933   -0.000871724
     32        1           0.001117136   -0.000733030    0.001495373
     33        1          -0.000750811    0.000038098   -0.001195490
     34        1          -0.001078935    0.001102802   -0.000777490
     35        1           0.000239232    0.000938803   -0.000115591
     36        1          -0.000001170   -0.000530095    0.000324370
     37        1           0.001361306   -0.000232236    0.000495465
     38        1           0.000496071   -0.000197808   -0.000265600
     39        1          -0.001284297   -0.000895775    0.000253269
     40        1           0.003653565    0.001588312    0.002348384
     41        1          -0.002630041    0.000471556   -0.000832076
     42        1          -0.000409383    0.002417459   -0.001578068
     43        1           0.001188058   -0.001632226   -0.000604470
     44        1           0.000805851    0.001253536    0.000413180
     45        1           0.000382232   -0.000752328    0.000064688
     46        1          -0.000724071   -0.000181472   -0.000258626
     47        1           0.001288197    0.001310175    0.000006250
     48        1          -0.001628575   -0.001586891   -0.000945085
     49        1          -0.001218248   -0.000326317    0.000152678
     50        1          -0.000137368   -0.000703765   -0.000416450
     51        1          -0.000318769    0.000434820    0.000214096
     52        1           0.000921789   -0.001482178   -0.000016328
     53        1           0.000486439    0.000125643   -0.000376088
     54        1          -0.000320120   -0.000858566    0.000154707
     55        1           0.001430929    0.002607729   -0.000053173
     56        1          -0.000732890   -0.001193117    0.001029027
     57        1          -0.000435623    0.000237141   -0.001096282
     58        1          -0.001013878    0.000095321    0.000160583
     59        1           0.000341999    0.000001593    0.000222523
     60        8           0.001781405    0.004712399    0.000602225
     61        1           0.002293446   -0.004142778   -0.000176317
     62        1           0.000802512   -0.000552562    0.002379401
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009092061 RMS     0.001735290

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005099689 RMS     0.001070644
 Search for a local minimum.
 Step number   4 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    4
 ITU=  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00113   0.00230   0.00231   0.00258   0.00371
     Eigenvalues ---    0.00431   0.00632   0.00702   0.00834   0.00861
     Eigenvalues ---    0.00947   0.01084   0.01294   0.01370   0.01419
     Eigenvalues ---    0.01461   0.01480   0.01567   0.01697   0.01752
     Eigenvalues ---    0.01846   0.01872   0.01906   0.01907   0.01928
     Eigenvalues ---    0.01947   0.02024   0.02035   0.02162   0.02200
     Eigenvalues ---    0.02293   0.02299   0.02306   0.02926   0.03434
     Eigenvalues ---    0.03893   0.04139   0.04162   0.04213   0.04660
     Eigenvalues ---    0.04767   0.04895   0.05181   0.05327   0.05339
     Eigenvalues ---    0.05379   0.05387   0.05419   0.05463   0.05501
     Eigenvalues ---    0.05509   0.05542   0.05544   0.05574   0.05621
     Eigenvalues ---    0.05745   0.07098   0.08274   0.08403   0.09130
     Eigenvalues ---    0.09192   0.09221   0.09314   0.09579   0.11023
     Eigenvalues ---    0.11551   0.12003   0.12291   0.12479   0.12733
     Eigenvalues ---    0.12794   0.12806   0.13244   0.13749   0.14661
     Eigenvalues ---    0.15865   0.15915   0.15938   0.15951   0.15978
     Eigenvalues ---    0.15993   0.15994   0.15996   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16028   0.16271   0.16477   0.19368   0.20803
     Eigenvalues ---    0.21462   0.21574   0.21982   0.22239   0.22660
     Eigenvalues ---    0.22773   0.22839   0.22905   0.23430   0.23526
     Eigenvalues ---    0.23728   0.24528   0.24758   0.24850   0.24939
     Eigenvalues ---    0.26312   0.26838   0.26975   0.27418   0.27916
     Eigenvalues ---    0.29641   0.31697   0.31991   0.32094   0.33835
     Eigenvalues ---    0.33864   0.33881   0.33912   0.33934   0.33968
     Eigenvalues ---    0.33981   0.34002   0.34014   0.34032   0.34047
     Eigenvalues ---    0.34111   0.34151   0.34207   0.34258   0.34272
     Eigenvalues ---    0.34276   0.34299   0.34323   0.34359   0.34379
     Eigenvalues ---    0.34399   0.34988   0.35638   0.35766   0.36210
     Eigenvalues ---    0.36333   0.36403   0.36421   0.39252   0.39414
     Eigenvalues ---    0.39775   0.42847   0.43064   0.43129   0.45099
     Eigenvalues ---    0.45309   0.45464   0.45500   0.45596   0.45653
     Eigenvalues ---    0.45803   0.49759   0.50015   0.51369   0.54359
     Eigenvalues ---    0.54536   0.55521   0.58532   0.656061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.31622765D-03 EMin= 1.13191293D-03
 Quartic linear search produced a step of -0.00290.
 Iteration  1 RMS(Cart)=  0.03668578 RMS(Int)=  0.00164456
 Iteration  2 RMS(Cart)=  0.00179116 RMS(Int)=  0.00002665
 Iteration  3 RMS(Cart)=  0.00000623 RMS(Int)=  0.00002628
 Iteration  4 RMS(Cart)=  0.00000069 RMS(Int)=  0.00002629
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00050   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00074   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390  -0.00052   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00049   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652  -0.00162   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00041   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00174   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00091   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00246   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00065   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00313   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00035   0.00000   0.00000   0.00000   4.33661
    R1        2.94107  -0.00177  -0.00002  -0.00448  -0.00450   2.93657
    R2        2.07525  -0.00112  -0.00001  -0.00188  -0.00188   2.07337
    R3        2.06264   0.00128   0.00001   0.00190   0.00189   2.06453
    R4        2.07741  -0.00088  -0.00001  -0.00151  -0.00151   2.07590
    R5        2.84552  -0.00232  -0.00002  -0.00514  -0.00516   2.84036
    R6        2.07478  -0.00179  -0.00001  -0.00299  -0.00300   2.07178
    R7        2.07776  -0.00058   0.00000  -0.00105  -0.00105   2.07671
    R8        2.62083  -0.00308  -0.00001  -0.00381  -0.00383   2.61701
    R9        2.65697  -0.00176  -0.00002  -0.00244  -0.00245   2.65451
   R10        2.65973  -0.00103   0.00000  -0.00156  -0.00156   2.65817
   R11        2.04058   0.00164   0.00001   0.00317   0.00318   2.04376
   R12        2.59591  -0.00438  -0.00002  -0.00510  -0.00512   2.59079
   R13        1.91520  -0.00065   0.00000  -0.00082  -0.00083   1.91438
   R14        2.54655  -0.00167  -0.00001  -0.00158  -0.00161   2.54495
   R15        2.03585   0.00005   0.00000   0.00000   0.00000   2.03585
   R16        3.93684   0.00046   0.00004  -0.00028  -0.00025   3.93659
   R17        2.92598   0.00069   0.00003  -0.00088  -0.00082   2.92516
   R18        2.07000   0.00111   0.00001   0.00211   0.00211   2.07211
   R19        2.07462  -0.00029   0.00000  -0.00014  -0.00015   2.07448
   R20        2.07683  -0.00045   0.00000  -0.00069  -0.00069   2.07614
   R21        2.92604   0.00510   0.00002   0.01132   0.01134   2.93738
   R22        2.08268  -0.00268  -0.00002  -0.00432  -0.00434   2.07834
   R23        2.07879  -0.00129  -0.00001  -0.00217  -0.00218   2.07661
   R24        2.86842   0.00220   0.00002   0.00656   0.00658   2.87500
   R25        2.07523  -0.00184  -0.00002  -0.00300  -0.00302   2.07221
   R26        2.07494  -0.00109   0.00000  -0.00161  -0.00161   2.07333
   R27        2.49874   0.00135   0.00000   0.00155   0.00159   2.50034
   R28        2.44064  -0.00006   0.00001   0.00010   0.00013   2.44077
   R29        2.67894  -0.00092   0.00002  -0.00397  -0.00394   2.67500
   R30        3.53904   0.00218  -0.00011   0.02997   0.02983   3.56887
   R31        2.92546   0.00294   0.00006   0.00557   0.00564   2.93109
   R32        2.07569  -0.00143  -0.00001  -0.00252  -0.00253   2.07316
   R33        2.07388  -0.00072  -0.00001  -0.00109  -0.00112   2.07276
   R34        2.07683  -0.00075  -0.00001  -0.00132  -0.00132   2.07550
   R35        2.83813  -0.00034  -0.00001  -0.00174  -0.00173   2.83640
   R36        2.07206  -0.00117  -0.00001  -0.00197  -0.00198   2.07008
   R37        2.08229  -0.00196  -0.00002  -0.00340  -0.00341   2.07888
   R38        2.61968  -0.00247  -0.00001  -0.00289  -0.00289   2.61679
   R39        2.65908  -0.00289  -0.00002  -0.00391  -0.00392   2.65516
   R40        2.66004  -0.00025   0.00001  -0.00086  -0.00084   2.65920
   R41        2.04202   0.00104   0.00001   0.00173   0.00174   2.04376
   R42        2.59200  -0.00336  -0.00002  -0.00417  -0.00418   2.58781
   R43        1.91520  -0.00079  -0.00001  -0.00099  -0.00099   1.91421
   R44        2.54763  -0.00263  -0.00002  -0.00310  -0.00312   2.54450
   R45        2.03606  -0.00038   0.00000  -0.00060  -0.00060   2.03546
   R46        3.92546   0.00205   0.00006   0.00400   0.00408   3.92954
   R47        2.92498  -0.00031   0.00004  -0.00201  -0.00198   2.92300
   R48        2.07845  -0.00175  -0.00002  -0.00264  -0.00266   2.07579
   R49        2.07357  -0.00051  -0.00001  -0.00072  -0.00074   2.07284
   R50        2.07012  -0.00024   0.00000  -0.00027  -0.00027   2.06984
   R51        2.83936   0.00234   0.00001   0.00489   0.00490   2.84426
   R52        2.08315  -0.00162  -0.00001  -0.00268  -0.00270   2.08045
   R53        2.08030  -0.00160  -0.00001  -0.00262  -0.00263   2.07766
   R54        2.61761  -0.00273  -0.00001  -0.00325  -0.00326   2.61435
   R55        2.65570  -0.00124  -0.00001  -0.00127  -0.00128   2.65443
   R56        2.66445  -0.00254  -0.00002  -0.00335  -0.00336   2.66109
   R57        2.03729  -0.00072  -0.00001  -0.00125  -0.00126   2.03603
   R58        2.60040  -0.00350  -0.00002  -0.00378  -0.00380   2.59660
   R59        1.91717  -0.00097  -0.00001  -0.00121  -0.00122   1.91595
   R60        2.53804  -0.00279  -0.00001  -0.00286  -0.00287   2.53517
   R61        2.03890  -0.00027   0.00000  -0.00043  -0.00043   2.03847
   R62        3.92686   0.00030   0.00005   0.00125   0.00130   3.92816
   R63        3.71898  -0.00312  -0.00013  -0.01142  -0.01155   3.70743
   R64        1.88448   0.00300   0.00003   0.00364   0.00364   1.88812
   R65        2.07609  -0.00155  -0.00005  -0.00087  -0.00093   2.07516
    A1        1.92639  -0.00068   0.00000  -0.00291  -0.00292   1.92347
    A2        1.93438   0.00003   0.00000   0.00072   0.00072   1.93509
    A3        1.94784  -0.00072  -0.00001  -0.00260  -0.00262   1.94522
    A4        1.88773   0.00030   0.00000   0.00099   0.00099   1.88872
    A5        1.88069   0.00056   0.00001   0.00100   0.00099   1.88167
    A6        1.88473   0.00058   0.00002   0.00304   0.00306   1.88778
    A7        1.95565  -0.00083  -0.00002  -0.00408  -0.00411   1.95153
    A8        1.90716   0.00018   0.00001   0.00001   0.00001   1.90717
    A9        1.91024   0.00078   0.00002   0.00491   0.00494   1.91519
   A10        1.88949   0.00040   0.00002   0.00086   0.00089   1.89038
   A11        1.92408   0.00025   0.00001   0.00322   0.00323   1.92731
   A12        1.87532  -0.00078  -0.00005  -0.00507  -0.00511   1.87021
   A13        2.28038  -0.00019   0.00002  -0.00206  -0.00206   2.27833
   A14        2.17027  -0.00119  -0.00003  -0.00219  -0.00220   2.16807
   A15        1.82967   0.00138   0.00001   0.00389   0.00389   1.83356
   A16        1.91825  -0.00234  -0.00002  -0.00555  -0.00562   1.91263
   A17        2.22882   0.00148   0.00002   0.00396   0.00394   2.23275
   A18        2.13272   0.00092   0.00001   0.00287   0.00284   2.13557
   A19        1.90163   0.00031   0.00000  -0.00004  -0.00008   1.90156
   A20        2.18566   0.00030   0.00000   0.00158   0.00160   2.18726
   A21        2.19575  -0.00062  -0.00001  -0.00160  -0.00160   2.19415
   A22        1.91622  -0.00087  -0.00001  -0.00235  -0.00244   1.91378
   A23        2.16555  -0.00014  -0.00001  -0.00056  -0.00059   2.16496
   A24        2.19979   0.00108   0.00002   0.00379   0.00379   2.20358
   A25        1.85873   0.00155   0.00001   0.00450   0.00447   1.86320
   A26        2.09084  -0.00030  -0.00003  -0.00021  -0.00027   2.09057
   A27        2.32290  -0.00117   0.00002  -0.00302  -0.00297   2.31992
   A28        1.92733   0.00056   0.00002   0.00098   0.00099   1.92831
   A29        1.94068  -0.00015   0.00001  -0.00179  -0.00179   1.93889
   A30        1.93487   0.00085   0.00003   0.00244   0.00246   1.93733
   A31        1.88075  -0.00020  -0.00002   0.00128   0.00127   1.88202
   A32        1.88881  -0.00046  -0.00001  -0.00022  -0.00022   1.88859
   A33        1.88957  -0.00067  -0.00003  -0.00274  -0.00277   1.88680
   A34        1.97511  -0.00008   0.00004   0.00394   0.00394   1.97904
   A35        1.91414  -0.00054  -0.00001  -0.00417  -0.00422   1.90991
   A36        1.91454   0.00053   0.00005   0.00209   0.00212   1.91666
   A37        1.87262   0.00166   0.00002   0.01061   0.01064   1.88326
   A38        1.89607  -0.00022  -0.00002   0.00108   0.00106   1.89714
   A39        1.88913  -0.00141  -0.00009  -0.01430  -0.01440   1.87474
   A40        1.95143   0.00030   0.00002   0.01040   0.01036   1.96179
   A41        1.91666   0.00091   0.00004   0.00479   0.00479   1.92145
   A42        1.89892   0.00064   0.00000   0.00085   0.00089   1.89981
   A43        1.88500  -0.00015   0.00003   0.00127   0.00123   1.88622
   A44        1.89987  -0.00085  -0.00004  -0.00762  -0.00767   1.89221
   A45        1.91165  -0.00092  -0.00005  -0.01023  -0.01029   1.90136
   A46        2.04697   0.00036   0.00000   0.00237   0.00232   2.04929
   A47        2.10861  -0.00031  -0.00001  -0.00128  -0.00139   2.10721
   A48        2.12743   0.00000   0.00001  -0.00067  -0.00075   2.12668
   A49        1.85992   0.00075   0.00002   0.00466   0.00462   1.86454
   A50        1.82004  -0.00035  -0.00002  -0.00034  -0.00042   1.81962
   A51        1.93044   0.00054   0.00002   0.00174   0.00175   1.93219
   A52        1.92249   0.00051   0.00001   0.00302   0.00304   1.92552
   A53        1.95041   0.00009  -0.00001  -0.00004  -0.00005   1.95036
   A54        1.88802  -0.00043  -0.00002  -0.00100  -0.00102   1.88701
   A55        1.88995  -0.00049   0.00000  -0.00345  -0.00347   1.88649
   A56        1.88063  -0.00027  -0.00001  -0.00045  -0.00046   1.88017
   A57        1.94768   0.00071   0.00001   0.00066   0.00070   1.94838
   A58        1.90898   0.00021   0.00003   0.00136   0.00139   1.91036
   A59        1.91177   0.00038   0.00001   0.00484   0.00482   1.91660
   A60        1.89050  -0.00043   0.00001  -0.00201  -0.00201   1.88849
   A61        1.92644  -0.00011  -0.00001   0.00256   0.00252   1.92896
   A62        1.87694  -0.00082  -0.00007  -0.00782  -0.00788   1.86906
   A63        2.29117   0.00031   0.00002   0.00124   0.00125   2.29242
   A64        2.15556  -0.00071  -0.00003  -0.00284  -0.00288   2.15268
   A65        1.83415   0.00038   0.00000   0.00115   0.00114   1.83529
   A66        1.91050  -0.00045  -0.00001  -0.00119  -0.00119   1.90931
   A67        2.24511  -0.00023   0.00000  -0.00016  -0.00017   2.24494
   A68        2.12483   0.00069   0.00002   0.00168   0.00169   2.12651
   A69        1.90180   0.00001   0.00000  -0.00036  -0.00035   1.90144
   A70        2.18654   0.00023   0.00000   0.00102   0.00102   2.18755
   A71        2.19471  -0.00024   0.00000  -0.00070  -0.00070   2.19401
   A72        1.91223   0.00093   0.00001   0.00104   0.00105   1.91328
   A73        2.17080  -0.00091  -0.00002  -0.00195  -0.00196   2.16884
   A74        2.19991  -0.00001   0.00001   0.00095   0.00096   2.20086
   A75        1.86587  -0.00087   0.00000  -0.00058  -0.00059   1.86528
   A76        2.14149   0.00172  -0.00001   0.00261   0.00261   2.14410
   A77        2.27033  -0.00087   0.00001  -0.00194  -0.00192   2.26841
   A78        1.94083   0.00015   0.00004   0.00078   0.00081   1.94165
   A79        1.94879  -0.00064  -0.00001  -0.00448  -0.00448   1.94430
   A80        1.92026   0.00030   0.00002   0.00095   0.00096   1.92123
   A81        1.89478   0.00025  -0.00003   0.00153   0.00150   1.89628
   A82        1.87544   0.00016  -0.00001   0.00414   0.00412   1.87956
   A83        1.88123  -0.00021  -0.00001  -0.00269  -0.00271   1.87852
   A84        1.94067   0.00215   0.00009   0.00722   0.00727   1.94794
   A85        1.90207  -0.00039   0.00001   0.00275   0.00266   1.90474
   A86        1.92359  -0.00115  -0.00001  -0.00966  -0.00966   1.91393
   A87        1.90276   0.00026   0.00000   0.00974   0.00968   1.91244
   A88        1.91922  -0.00045  -0.00002  -0.00246  -0.00246   1.91677
   A89        1.87410  -0.00048  -0.00008  -0.00785  -0.00792   1.86617
   A90        2.27733   0.00061   0.00003   0.00069   0.00071   2.27804
   A91        2.17837   0.00028  -0.00002   0.00142   0.00139   2.17976
   A92        1.82745  -0.00088  -0.00001  -0.00203  -0.00207   1.82538
   A93        1.92001   0.00004   0.00000   0.00070   0.00069   1.92071
   A94        2.23037   0.00092   0.00003   0.00309   0.00313   2.23350
   A95        2.13245  -0.00094  -0.00003  -0.00372  -0.00375   2.12870
   A96        1.90244   0.00085   0.00001   0.00245   0.00243   1.90487
   A97        2.19144  -0.00010   0.00000   0.00000   0.00000   2.19144
   A98        2.18916  -0.00074  -0.00001  -0.00231  -0.00233   2.18684
   A99        1.91651  -0.00064  -0.00001  -0.00210  -0.00211   1.91439
   A100       2.17126   0.00001  -0.00001   0.00003   0.00003   2.17128
   A101       2.19542   0.00064   0.00001   0.00207   0.00209   2.19751
   A102       1.85799   0.00067   0.00000   0.00135   0.00134   1.85934
   A103       2.03001   0.00029  -0.00003  -0.00059  -0.00061   2.02940
   A104       2.38746  -0.00094   0.00001  -0.00006  -0.00006   2.38740
   A105       1.96170  -0.00041   0.00004   0.00214   0.00218   1.96388
   A106       1.79387   0.00053  -0.00003  -0.00111  -0.00112   1.79275
   A107       1.81527  -0.00004  -0.00002   0.00159   0.00155   1.81682
   A108       1.74533  -0.00041  -0.00004  -0.00138  -0.00141   1.74392
   A109       1.80964   0.00160   0.00003   0.00093   0.00094   1.81058
   A110       2.33341  -0.00134   0.00004  -0.00148  -0.00144   2.33197
   A111       2.11060  -0.00164  -0.00002  -0.00208  -0.00210   2.10850
   A112       2.04376   0.00041  -0.00002  -0.00458  -0.00456   2.03920
   A113       1.67673   0.00084   0.00001   0.00599   0.00593   1.68266
   A114       2.27523  -0.00147   0.00010  -0.00403  -0.00413   2.27110
   A115       2.68763   0.00035  -0.00002   0.00520   0.00506   2.69269
    D1        3.12984  -0.00002  -0.00002  -0.00273  -0.00275   3.12709
    D2        1.03574  -0.00011  -0.00004  -0.00122  -0.00126   1.03449
    D3       -1.01342   0.00028   0.00000   0.00207   0.00207  -1.01135
    D4        1.03890   0.00003  -0.00002  -0.00253  -0.00255   1.03634
    D5       -1.05521  -0.00006  -0.00004  -0.00102  -0.00106  -1.05626
    D6       -3.10436   0.00033   0.00000   0.00226   0.00226  -3.10210
    D7       -1.06247  -0.00024  -0.00003  -0.00512  -0.00515  -1.06763
    D8        3.12661  -0.00033  -0.00005  -0.00361  -0.00366   3.12295
    D9        1.07745   0.00006  -0.00001  -0.00032  -0.00034   1.07711
   D10       -1.48687   0.00026   0.00005   0.00747   0.00753  -1.47933
   D11        1.56066   0.00017   0.00002   0.00195   0.00198   1.56264
   D12        0.61752   0.00023   0.00006   0.00551   0.00558   0.62309
   D13       -2.61814   0.00015   0.00003  -0.00001   0.00002  -2.61812
   D14        2.66427  -0.00034   0.00003   0.00172   0.00175   2.66602
   D15       -0.57139  -0.00043  -0.00001  -0.00380  -0.00381  -0.57520
   D16        3.05798  -0.00039  -0.00005  -0.01022  -0.01028   3.04770
   D17       -0.17152   0.00042   0.00007   0.00633   0.00640  -0.16512
   D18       -0.00331  -0.00023  -0.00002  -0.00531  -0.00532  -0.00863
   D19        3.05038   0.00058   0.00010   0.01125   0.01136   3.06174
   D20       -3.05202  -0.00069   0.00002  -0.00256  -0.00253  -3.05454
   D21        0.10737  -0.00003   0.00002   0.00138   0.00140   0.10877
   D22        0.01580  -0.00080   0.00000  -0.00709  -0.00710   0.00870
   D23       -3.10800  -0.00014  -0.00001  -0.00316  -0.00318  -3.11117
   D24       -0.01045   0.00119   0.00003   0.01586   0.01591   0.00546
   D25       -3.01513   0.00074   0.00003   0.00808   0.00808  -3.00704
   D26       -3.06987   0.00039  -0.00008   0.00029   0.00023  -3.06963
   D27        0.20865  -0.00007  -0.00008  -0.00750  -0.00759   0.20106
   D28       -0.02325   0.00162   0.00003   0.01761   0.01760  -0.00564
   D29       -3.10678   0.00036   0.00000   0.00180   0.00179  -3.10499
   D30        3.10042   0.00097   0.00003   0.01368   0.01370   3.11412
   D31        0.01689  -0.00029   0.00001  -0.00212  -0.00211   0.01478
   D32        0.02050  -0.00169  -0.00004  -0.02026  -0.02033   0.00018
   D33        2.99917  -0.00100  -0.00003  -0.01052  -0.01059   2.98859
   D34        3.10262  -0.00045  -0.00001  -0.00425  -0.00427   3.09835
   D35       -0.20189   0.00024  -0.00001   0.00548   0.00547  -0.19642
   D36        1.42636   0.00135   0.00005   0.01711   0.01714   1.44350
   D37       -2.99590   0.00099   0.00000   0.01576   0.01576  -2.98014
   D38       -0.51971  -0.00032   0.00001   0.01425   0.01426  -0.50545
   D39       -1.53504   0.00046   0.00004   0.00606   0.00609  -1.52894
   D40        0.32588   0.00011  -0.00001   0.00471   0.00471   0.33060
   D41        2.80207  -0.00120   0.00000   0.00320   0.00322   2.80529
   D42        0.75039  -0.00007  -0.00099   0.10864   0.10766   0.85806
   D43        2.84057   0.00161  -0.00094   0.12180   0.12084   2.96141
   D44       -1.37002  -0.00011  -0.00103   0.10306   0.10204  -1.26797
   D45       -1.33652  -0.00010  -0.00098   0.10756   0.10658  -1.22994
   D46        0.75366   0.00158  -0.00094   0.12072   0.11976   0.87341
   D47        2.82625  -0.00014  -0.00102   0.10198   0.10097   2.92722
   D48        2.84363   0.00027  -0.00097   0.11059   0.10963   2.95326
   D49       -1.34938   0.00196  -0.00092   0.12374   0.12281  -1.22657
   D50        0.72322   0.00023  -0.00100   0.10501   0.10402   0.82724
   D51       -1.22709   0.00026   0.00025   0.04057   0.04083  -1.18625
   D52        0.86504   0.00089   0.00033   0.05208   0.05244   0.91748
   D53        2.95717   0.00071   0.00030   0.04298   0.04329   3.00046
   D54        2.94230  -0.00016   0.00023   0.03606   0.03626   2.97856
   D55       -1.24876   0.00047   0.00031   0.04756   0.04787  -1.20089
   D56        0.84337   0.00029   0.00027   0.03847   0.03871   0.88209
   D57        0.90368   0.00073   0.00033   0.04663   0.04696   0.95064
   D58        2.99580   0.00135   0.00041   0.05814   0.05857   3.05437
   D59       -1.19525   0.00117   0.00037   0.04905   0.04942  -1.14583
   D60       -1.17733   0.00214  -0.00008   0.03584   0.03576  -1.14157
   D61        1.98413  -0.00065  -0.00013   0.01279   0.01266   1.99679
   D62        2.99524   0.00091  -0.00016   0.02262   0.02246   3.01769
   D63       -0.12648  -0.00187  -0.00021  -0.00044  -0.00065  -0.12713
   D64        0.92104   0.00256  -0.00010   0.03839   0.03826   0.95930
   D65       -2.20068  -0.00022  -0.00015   0.01533   0.01516  -2.18552
   D66       -3.10289  -0.00251  -0.00005  -0.00407  -0.00411  -3.10700
   D67        0.01860   0.00030   0.00000   0.01925   0.01926   0.03786
   D68        3.05795   0.00214   0.00011   0.01797   0.01815   3.07610
   D69       -0.06283  -0.00077   0.00006  -0.00619  -0.00603  -0.06886
   D70       -0.37417   0.00060   0.00009  -0.02350  -0.02354  -0.39771
   D71        0.39942   0.00008  -0.00024  -0.03217  -0.03242   0.36699
   D72       -1.06805   0.00038   0.00128  -0.00356  -0.00227  -1.07032
   D73        1.02346   0.00042   0.00133  -0.00476  -0.00342   1.02004
   D74        3.07652  -0.00022   0.00127  -0.01062  -0.00934   3.06717
   D75        3.12886   0.00024   0.00128  -0.00536  -0.00408   3.12478
   D76       -1.06282   0.00029   0.00133  -0.00656  -0.00522  -1.06804
   D77        0.99024  -0.00036   0.00127  -0.01242  -0.01115   0.97909
   D78        1.03899   0.00018   0.00129  -0.00678  -0.00550   1.03349
   D79        3.13050   0.00023   0.00134  -0.00798  -0.00665   3.12385
   D80       -1.09962  -0.00041   0.00128  -0.01384  -0.01258  -1.11220
   D81        1.72317  -0.00039  -0.00015  -0.00607  -0.00621   1.71696
   D82       -1.33399  -0.00013  -0.00004   0.00222   0.00218  -1.33180
   D83       -0.37920  -0.00081  -0.00021  -0.00684  -0.00705  -0.38625
   D84        2.84683  -0.00055  -0.00010   0.00145   0.00134   2.84817
   D85       -2.42983   0.00050  -0.00013   0.00235   0.00223  -2.42760
   D86        0.79620   0.00076  -0.00002   0.01064   0.01062   0.80682
   D87       -3.04937  -0.00005   0.00009   0.00339   0.00348  -3.04589
   D88        0.17178  -0.00019  -0.00001  -0.00139  -0.00139   0.17039
   D89        0.01933  -0.00032  -0.00001  -0.00392  -0.00394   0.01539
   D90       -3.04271  -0.00046  -0.00011  -0.00870  -0.00881  -3.05152
   D91        3.06411   0.00019  -0.00008  -0.00182  -0.00188   3.06223
   D92       -0.09467  -0.00006  -0.00008  -0.00398  -0.00405  -0.09872
   D93       -0.01179   0.00038   0.00001   0.00457   0.00459  -0.00720
   D94        3.11262   0.00013   0.00001   0.00241   0.00242   3.11504
   D95       -0.02001   0.00014   0.00000   0.00187   0.00188  -0.01813
   D96        3.01950  -0.00006   0.00002   0.00257   0.00260   3.02210
   D97        3.04852   0.00022   0.00009   0.00618   0.00627   3.05479
   D98       -0.19516   0.00003   0.00011   0.00687   0.00699  -0.18817
   D99       -0.00036  -0.00033   0.00000  -0.00362  -0.00362  -0.00398
   D100       3.11862  -0.00017  -0.00003  -0.00156  -0.00160   3.11702
   D101      -3.12467  -0.00008   0.00000  -0.00147  -0.00146  -3.12613
   D102      -0.00569   0.00008  -0.00003   0.00059   0.00056  -0.00512
   D103       0.01228   0.00012   0.00000   0.00110   0.00109   0.01338
   D104      -3.01699   0.00013  -0.00001  -0.00004  -0.00006  -3.01706
   D105      -3.10623  -0.00003   0.00002  -0.00095  -0.00093  -3.10716
   D106       0.14768  -0.00002   0.00001  -0.00209  -0.00209   0.14559
   D107      -1.33516  -0.00010  -0.00016  -0.00233  -0.00248  -1.33764
   D108       3.05610  -0.00036  -0.00012  -0.00110  -0.00122   3.05488
   D109       0.61442   0.00055  -0.00015   0.00093   0.00076   0.61518
   D110       1.67866  -0.00029  -0.00014  -0.00127  -0.00140   1.67725
   D111      -0.21327  -0.00055  -0.00010  -0.00004  -0.00014  -0.21341
   D112      -2.65496   0.00036  -0.00013   0.00199   0.00184  -2.65311
   D113      -0.99641   0.00045   0.00148  -0.02669  -0.02520  -1.02161
   D114      -3.09426  -0.00095   0.00141  -0.04507  -0.04365  -3.13792
   D115       1.13650   0.00054   0.00150  -0.03157  -0.03008   1.10642
   D116       1.12291   0.00043   0.00146  -0.02730  -0.02583   1.09708
   D117      -0.97495  -0.00097   0.00140  -0.04568  -0.04428  -1.01923
   D118      -3.02737   0.00052   0.00149  -0.03218  -0.03071  -3.05807
   D119      -3.07219  -0.00004   0.00145  -0.03294  -0.03147  -3.10366
   D120       1.11314  -0.00144   0.00139  -0.05132  -0.04993   1.06322
   D121      -0.93928   0.00005   0.00147  -0.03782  -0.03635  -0.97563
   D122      -0.22299   0.00000  -0.00015   0.01783   0.01766  -0.20533
   D123       2.92859  -0.00046  -0.00015   0.00559   0.00542   2.93401
   D124       1.87446   0.00102  -0.00008   0.03208   0.03204   1.90650
   D125      -1.25714   0.00056  -0.00008   0.01984   0.01980  -1.23734
   D126      -2.35842   0.00033  -0.00019   0.02689   0.02670  -2.33172
   D127       0.79316  -0.00013  -0.00019   0.01465   0.01446   0.80762
   D128       3.12629   0.00047   0.00001   0.00151   0.00153   3.12782
   D129       0.01305   0.00004  -0.00001  -0.00126  -0.00127   0.01178
   D130      -0.02378   0.00087   0.00001   0.01191   0.01192  -0.01186
   D131      -3.13702   0.00044  -0.00001   0.00915   0.00911  -3.12791
   D132      -3.12370  -0.00062  -0.00001  -0.00338  -0.00342  -3.12712
   D133       0.00027   0.00005   0.00001   0.00508   0.00509   0.00535
   D134       0.02575  -0.00099  -0.00002  -0.01301  -0.01304   0.01271
   D135      -3.13347  -0.00031   0.00000  -0.00455  -0.00454  -3.13800
   D136       0.01319  -0.00040  -0.00001  -0.00642  -0.00644   0.00675
   D137      -3.01767  -0.00046   0.00006  -0.01142  -0.01137  -3.02905
   D138       3.12831   0.00004   0.00002  -0.00372  -0.00371   3.12461
   D139       0.09745  -0.00003   0.00009  -0.00871  -0.00864   0.08881
   D140      -0.01873   0.00078   0.00001   0.00962   0.00964  -0.00910
   D141       3.12625   0.00052   0.00001   0.00694   0.00696   3.13321
   D142       3.14045   0.00010  -0.00001   0.00114   0.00113   3.14159
   D143       0.00225  -0.00017  -0.00001  -0.00154  -0.00154   0.00071
   D144       0.00355  -0.00024   0.00000  -0.00203  -0.00204   0.00151
   D145       2.99996   0.00002  -0.00009   0.00451   0.00442   3.00438
   D146      -3.14149   0.00003   0.00000   0.00068   0.00069  -3.14080
   D147      -0.14508   0.00029  -0.00009   0.00722   0.00714  -0.13794
   D148      -0.99890  -0.00002   0.00000  -0.00986  -0.00985  -1.00875
   D149       1.02386  -0.00044   0.00002  -0.00837  -0.00834   1.01552
   D150       3.11909   0.00057   0.00004  -0.00969  -0.00964   3.10946
   D151       2.29811  -0.00030   0.00009  -0.01697  -0.01687   2.28123
   D152      -1.96232  -0.00072   0.00011  -0.01548  -0.01536  -1.97768
   D153       0.13291   0.00030   0.00013  -0.01680  -0.01666   0.11625
   D154      -0.20698  -0.00018   0.00012  -0.01132  -0.01119  -0.21818
   D155       1.82505   0.00000   0.00011  -0.00864  -0.00860   1.81645
   D156      -2.26132  -0.00036   0.00008  -0.01472  -0.01463  -2.27595
   D157      -0.22928  -0.00018   0.00006  -0.01204  -0.01203  -0.24132
   D158       1.95061  -0.00059   0.00008  -0.01247  -0.01238   1.93823
   D159      -2.30054  -0.00041   0.00006  -0.00979  -0.00978  -2.31032
   D160       1.73413   0.00061   0.00021   0.03212   0.03226   1.76639
   D161      -0.47735   0.00033   0.00023   0.03433   0.03451  -0.44284
   D162      -1.64919   0.00063  -0.00022  -0.00304  -0.00332  -1.65251
   D163       0.60964  -0.00057  -0.00024  -0.00371  -0.00406   0.60557
         Item               Value     Threshold  Converged?
 Maximum Force            0.005082     0.000450     NO 
 RMS     Force            0.001056     0.000300     NO 
 Maximum Displacement     0.237173     0.001800     NO 
 RMS     Displacement     0.036759     0.001200     NO 
 Predicted change in Energy=-1.347991D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.076447   -2.942213    2.872311
      2          6           0       -2.454242   -3.804715    1.739278
      3          6           0       -1.221233   -3.165953    1.164095
      4          6           0       -1.082314   -2.207364    0.174323
      5          7           0        0.079231   -3.379547    1.650278
      6          6           0        0.947485   -2.562732    0.973113
      7          7           0        0.269665   -1.834659    0.065290
      8          6           0       -4.635226   -0.047146    0.950946
      9          6           0       -5.010052    0.916803   -0.200745
     10          6           0       -4.860756    0.280706   -1.611148
     11          6           0       -3.408706    0.005668   -1.972406
     12          8           0       -2.608485    1.049500   -2.116309
     13          8           0       -2.984649   -1.204579   -2.126378
     14          6           0       -1.880282    3.950394    2.794798
     15          6           0       -1.563195    4.284925    1.313801
     16          6           0       -0.546560    3.342124    0.738953
     17          6           0       -0.689320    2.211444   -0.047624
     18          7           0        0.827191    3.420773    1.023194
     19          6           0        1.465217    2.364466    0.429537
     20          7           0        0.566977    1.602036   -0.222315
     21          6           0        5.468640    0.187564    2.312613
     22          6           0        6.008484   -0.144572    0.901655
     23          6           0        4.897111   -0.239248   -0.108923
     24          6           0        3.525748   -0.293048    0.065481
     25          7           0        5.078969   -0.290208   -1.500831
     26          6           0        3.850796   -0.354502   -2.113616
     27          7           0        2.882264   -0.359130   -1.185343
     28         30           0        0.807244   -0.238226   -1.160243
     29          1           0       -3.981304   -3.424718    3.262481
     30          1           0       -3.350351   -1.951659    2.501716
     31          1           0       -2.376830   -2.813248    3.709360
     32          1           0       -3.187184   -3.926349    0.933078
     33          1           0       -2.223278   -4.808799    2.121585
     34          1           0       -1.844596   -1.820723   -0.488328
     35          1           0        0.333302   -4.045151    2.370471
     36          1           0        2.013192   -2.552700    1.130602
     37          1           0       -3.665426   -0.519967    0.755318
     38          1           0       -5.382385   -0.844273    1.057856
     39          1           0       -4.568932    0.489200    1.907484
     40          1           0       -6.055427    1.237810   -0.083573
     41          1           0       -4.382084    1.817284   -0.152144
     42          1           0       -5.408156   -0.668389   -1.656184
     43          1           0       -5.278997    0.968744   -2.356424
     44          1           0       -2.301625    2.941300    2.882906
     45          1           0       -2.611450    4.661713    3.197927
     46          1           0       -0.982023    4.001059    3.424756
     47          1           0       -2.478857    4.205757    0.717743
     48          1           0       -1.213780    5.324921    1.233008
     49          1           0       -1.577311    1.839580   -0.540424
     50          1           0        1.272552    4.151974    1.564559
     51          1           0        2.528409    2.196943    0.471354
     52          1           0        4.912904    1.135075    2.313356
     53          1           0        4.809680   -0.605859    2.686026
     54          1           0        6.299618    0.288524    3.019007
     55          1           0        6.554638   -1.099714    0.939869
     56          1           0        6.730173    0.624575    0.591216
     57          1           0        2.973606   -0.266794    0.990297
     58          1           0        5.972461   -0.273624   -1.979732
     59          1           0        3.703814   -0.395293   -3.181489
     60          8           0       -0.564843   -0.229170   -2.562490
     61          1           0       -1.188404   -1.001953   -2.673293
     62          1           0       -1.340412    0.545064   -2.492230
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1696944      0.0990334      0.0855062
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3038.4997320479 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20135 LenP2D=   75965.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.003805   -0.001718   -0.000073 Ang=   0.48 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45760881     A.U. after   11 cycles
            NFock= 11  Conv=0.53D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20135 LenP2D=   75965.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000699246    0.000732145    0.000196024
      3        6           0.000810839    0.000472372   -0.000198028
      4        6          -0.000016148   -0.001806064   -0.000716757
      5        7          -0.000707940    0.001644179   -0.000157587
      6        6          -0.000710461   -0.001075781   -0.001435092
      7        7          -0.000327309   -0.000071155    0.002547716
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000796416   -0.000917390    0.000110061
     10        6          -0.000485141   -0.001279146    0.002897261
     11        6          -0.000336812   -0.001356116   -0.004007857
     12        8           0.001126748    0.000176427    0.000028744
     13        8          -0.001711546    0.000696451    0.001461678
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001100522   -0.000115466   -0.000058276
     16        6           0.000844860   -0.000606229   -0.001115445
     17        6           0.000535516    0.001319379    0.000753311
     18        7          -0.000189683   -0.000763223    0.000013424
     19        6          -0.001654573    0.000256460   -0.000001665
     20        7           0.001251754    0.001231331    0.000959256
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000947090   -0.001044656    0.000237581
     23        6          -0.000636431   -0.001075279   -0.001003943
     24        6           0.000755960    0.000746953   -0.000795648
     25        7          -0.001036516    0.000593897   -0.000117105
     26        6           0.000206867   -0.001067527    0.000968081
     27        7           0.001694347    0.000756362    0.000587954
     28       30          -0.002110914   -0.000559371   -0.001564440
     29        1           0.000354977    0.000133186   -0.000244449
     30        1          -0.000209033    0.000324128   -0.000351591
     31        1          -0.000145272   -0.000277832   -0.000357741
     32        1           0.000353009   -0.000537271    0.000628424
     33        1          -0.000431792   -0.000084337   -0.000577921
     34        1          -0.000333446    0.000577146   -0.000129151
     35        1           0.000002970    0.000396248   -0.000051283
     36        1          -0.000024517   -0.000137161    0.000108807
     37        1           0.000921178    0.000104957    0.000637137
     38        1           0.000250265   -0.000273069   -0.000349456
     39        1          -0.000800623   -0.000393948    0.000028041
     40        1           0.001372432    0.000802907    0.000933876
     41        1          -0.000837720    0.000304653   -0.000787148
     42        1          -0.000299485    0.001105772   -0.000718693
     43        1           0.000491085   -0.000370679   -0.000519530
     44        1           0.000387019    0.000430281    0.000004450
     45        1           0.000149844   -0.000328055   -0.000127448
     46        1          -0.000187397    0.000109091   -0.000115875
     47        1           0.000328968    0.000850410   -0.000008864
     48        1          -0.000696627   -0.000637295   -0.000300792
     49        1          -0.000652900   -0.000149806    0.000183165
     50        1          -0.000068227   -0.000297755   -0.000222810
     51        1          -0.000130228    0.000327513    0.000074163
     52        1           0.000493516   -0.000820322    0.000088806
     53        1           0.000063519    0.000089112    0.000094319
     54        1          -0.000179577   -0.000391228   -0.000052016
     55        1           0.000558793    0.001256895   -0.000312858
     56        1          -0.000032024   -0.000386551    0.000133915
     57        1          -0.000331601   -0.000089809   -0.000434386
     58        1          -0.000383576   -0.000027487    0.000052482
     59        1           0.000215474    0.000049078    0.000106956
     60        8           0.000120710    0.002243340    0.000261429
     61        1           0.002902232   -0.001952070   -0.000661009
     62        1          -0.000201046   -0.000566944    0.002212213
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004007857 RMS     0.000844700

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002057876 RMS     0.000505681
 Search for a local minimum.
 Step number   5 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    4    5
 DE= -1.79D-03 DEPred=-1.35D-03 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 4.03D-01 DXNew= 4.2426D-01 1.2095D+00
 Trust test= 1.33D+00 RLast= 4.03D-01 DXMaxT set to 4.24D-01
 ITU=  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00102   0.00230   0.00231   0.00232   0.00346
     Eigenvalues ---    0.00443   0.00602   0.00698   0.00830   0.00854
     Eigenvalues ---    0.00946   0.01085   0.01295   0.01368   0.01435
     Eigenvalues ---    0.01461   0.01482   0.01571   0.01679   0.01751
     Eigenvalues ---    0.01847   0.01869   0.01893   0.01907   0.01916
     Eigenvalues ---    0.01951   0.02022   0.02033   0.02161   0.02195
     Eigenvalues ---    0.02290   0.02299   0.02306   0.02953   0.03386
     Eigenvalues ---    0.03802   0.04017   0.04144   0.04191   0.04560
     Eigenvalues ---    0.04720   0.04862   0.05020   0.05343   0.05351
     Eigenvalues ---    0.05377   0.05397   0.05401   0.05425   0.05471
     Eigenvalues ---    0.05509   0.05516   0.05524   0.05551   0.05573
     Eigenvalues ---    0.05728   0.06697   0.08323   0.08487   0.09176
     Eigenvalues ---    0.09227   0.09273   0.09324   0.09654   0.10954
     Eigenvalues ---    0.11597   0.11694   0.12287   0.12489   0.12702
     Eigenvalues ---    0.12763   0.12839   0.13227   0.13770   0.14440
     Eigenvalues ---    0.15587   0.15933   0.15940   0.15962   0.15972
     Eigenvalues ---    0.15985   0.15994   0.15996   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16059   0.16178   0.16408   0.19086   0.20611
     Eigenvalues ---    0.21474   0.21617   0.21893   0.22184   0.22685
     Eigenvalues ---    0.22770   0.22832   0.22889   0.23414   0.23523
     Eigenvalues ---    0.23626   0.24504   0.24758   0.24852   0.24930
     Eigenvalues ---    0.26284   0.26841   0.26978   0.27401   0.28532
     Eigenvalues ---    0.29714   0.31830   0.31965   0.32092   0.33671
     Eigenvalues ---    0.33835   0.33866   0.33912   0.33936   0.33954
     Eigenvalues ---    0.33976   0.33997   0.34011   0.34032   0.34056
     Eigenvalues ---    0.34112   0.34153   0.34216   0.34252   0.34265
     Eigenvalues ---    0.34280   0.34297   0.34327   0.34351   0.34365
     Eigenvalues ---    0.34400   0.34715   0.35613   0.35716   0.36207
     Eigenvalues ---    0.36333   0.36402   0.36414   0.39101   0.39431
     Eigenvalues ---    0.39763   0.42846   0.42940   0.43089   0.45143
     Eigenvalues ---    0.45411   0.45445   0.45517   0.45579   0.45613
     Eigenvalues ---    0.45658   0.49691   0.50016   0.50447   0.54118
     Eigenvalues ---    0.54507   0.55376   0.58491   0.656871000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.44669638D-03 EMin= 1.02336653D-03
 Quartic linear search produced a step of  1.13349.
 Iteration  1 RMS(Cart)=  0.12810365 RMS(Int)=  0.01360052
 Iteration  2 RMS(Cart)=  0.01738307 RMS(Int)=  0.00063703
 Iteration  3 RMS(Cart)=  0.00063035 RMS(Int)=  0.00024171
 New curvilinear step failed, DQL= 1.07D-04 SP=-4.46D-02.
 ITry= 1 IFail=1 DXMaxC= 8.89D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11963365 RMS(Int)=  0.01155259
 Iteration  2 RMS(Cart)=  0.01461125 RMS(Int)=  0.00046132
 Iteration  3 RMS(Cart)=  0.00044699 RMS(Int)=  0.00020649
 New curvilinear step failed, DQL= 8.82D-05 SP=-2.64D-02.
 ITry= 2 IFail=1 DXMaxC= 8.10D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11110017 RMS(Int)=  0.00967711
 Iteration  2 RMS(Cart)=  0.01211348 RMS(Int)=  0.00032428
 Iteration  3 RMS(Cart)=  0.00030341 RMS(Int)=  0.00017496
 New curvilinear step failed, DQL= 7.20D-05 SP=-1.35D-02.
 ITry= 3 IFail=1 DXMaxC= 7.31D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10255823 RMS(Int)=  0.00807023
 Iteration  2 RMS(Cart)=  0.00998139 RMS(Int)=  0.00022324
 Iteration  3 RMS(Cart)=  0.00019706 RMS(Int)=  0.00014721
 New curvilinear step failed, DQL= 5.81D-05 SP=-5.23D-03.
 ITry= 4 IFail=1 DXMaxC= 6.52D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09395141 RMS(Int)=  0.00687343
 Iteration  2 RMS(Cart)=  0.00839860 RMS(Int)=  0.00016260
 Iteration  3 RMS(Cart)=  0.00013728 RMS(Int)=  0.00012333
 New curvilinear step failed, DQL= 5.07D-05 SP=-1.30D-03.
 ITry= 5 IFail=1 DXMaxC= 5.73D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08509639 RMS(Int)=  0.00582620
 Iteration  2 RMS(Cart)=  0.00701939 RMS(Int)=  0.00012652
 Iteration  3 RMS(Cart)=  0.00010046 RMS(Int)=  0.00010348
 New curvilinear step failed, DQL= 4.75D-05 SP=-2.78D-04.
 ITry= 6 IFail=1 DXMaxC= 4.94D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07572258 RMS(Int)=  0.00491243
 Iteration  2 RMS(Cart)=  0.00579873 RMS(Int)=  0.00010085
 Iteration  3 RMS(Cart)=  0.00006926 RMS(Int)=  0.00008779
 Iteration  4 RMS(Cart)=  0.00000304 RMS(Int)=  0.00008781
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008781
 ITry= 7 IFail=0 DXMaxC= 4.16D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00046   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00020   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390  -0.00037   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00004   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652  -0.00107   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606   0.00037   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00080   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00029   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00092   0.00000   0.00000   0.00000   5.29475
   X21       10.43326   0.00007   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00115   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00026   0.00000   0.00000   0.00000   4.33661
    R1        2.93657  -0.00062  -0.00510   0.00099  -0.00469   2.93188
    R2        2.07337  -0.00044  -0.00213   0.00009  -0.00206   2.07131
    R3        2.06453   0.00047   0.00215  -0.00038   0.00192   2.06645
    R4        2.07590  -0.00040  -0.00171  -0.00020  -0.00175   2.07415
    R5        2.84036  -0.00105  -0.00585   0.00014  -0.00583   2.83453
    R6        2.07178  -0.00064  -0.00341   0.00042  -0.00324   2.06854
    R7        2.07671  -0.00021  -0.00119   0.00007  -0.00117   2.07554
    R8        2.61701  -0.00105  -0.00434   0.00083  -0.00408   2.61292
    R9        2.65451  -0.00124  -0.00278  -0.00187  -0.00348   2.65103
   R10        2.65817  -0.00026  -0.00177   0.00078  -0.00152   2.65666
   R11        2.04376   0.00052   0.00361  -0.00046   0.00343   2.04719
   R12        2.59079  -0.00150  -0.00581   0.00129  -0.00526   2.58553
   R13        1.91438  -0.00030  -0.00094  -0.00013  -0.00099   1.91339
   R14        2.54495  -0.00139  -0.00182  -0.00225  -0.00275   2.54219
   R15        2.03585  -0.00001   0.00000  -0.00016  -0.00006   2.03579
   R16        3.93659  -0.00023  -0.00028  -0.00628  -0.00287   3.93372
   R17        2.92516  -0.00026  -0.00092  -0.00557  -0.00293   2.92223
   R18        2.07211   0.00065   0.00239   0.00129   0.00281   2.07492
   R19        2.07448  -0.00001  -0.00017   0.00080   0.00013   2.07460
   R20        2.07614  -0.00022  -0.00078  -0.00018  -0.00086   2.07528
   R21        2.93738   0.00046   0.01286  -0.01150   0.00826   2.94565
   R22        2.07834  -0.00096  -0.00492   0.00078  -0.00461   2.07373
   R23        2.07661  -0.00027  -0.00247   0.00147  -0.00188   2.07473
   R24        2.87500   0.00062   0.00746  -0.00148   0.00679   2.88178
   R25        2.07221  -0.00078  -0.00342  -0.00011  -0.00346   2.06874
   R26        2.07333  -0.00007  -0.00183   0.00205  -0.00101   2.07232
   R27        2.50034   0.00070   0.00181   0.00140   0.00247   2.50281
   R28        2.44077  -0.00076   0.00014  -0.00271  -0.00096   2.43981
   R29        2.67500  -0.00090  -0.00447  -0.00510  -0.00649   2.66851
   R30        3.56887   0.00163   0.03381   0.02121   0.04218   3.61105
   R31        2.93109   0.00076   0.00639  -0.00379   0.00487   2.93596
   R32        2.07316  -0.00054  -0.00286   0.00017  -0.00277   2.07040
   R33        2.07276  -0.00036  -0.00127  -0.00026  -0.00144   2.07132
   R34        2.07550  -0.00022  -0.00150   0.00057  -0.00124   2.07427
   R35        2.83640  -0.00006  -0.00196   0.00009  -0.00186   2.83454
   R36        2.07008  -0.00033  -0.00224   0.00082  -0.00191   2.06817
   R37        2.07888  -0.00080  -0.00387  -0.00008  -0.00390   2.07498
   R38        2.61679  -0.00092  -0.00327   0.00088  -0.00291   2.61388
   R39        2.65516  -0.00116  -0.00444  -0.00044  -0.00460   2.65056
   R40        2.65920   0.00044  -0.00095   0.00224  -0.00002   2.65918
   R41        2.04376   0.00051   0.00197   0.00047   0.00216   2.04591
   R42        2.58781  -0.00135  -0.00474  -0.00061  -0.00495   2.58287
   R43        1.91421  -0.00036  -0.00113  -0.00016  -0.00119   1.91302
   R44        2.54450  -0.00092  -0.00354   0.00043  -0.00337   2.54114
   R45        2.03546  -0.00018  -0.00068  -0.00014  -0.00074   2.03473
   R46        3.92954   0.00159   0.00463   0.01047   0.00887   3.93841
   R47        2.92300   0.00026  -0.00224   0.00090  -0.00190   2.92110
   R48        2.07579  -0.00096  -0.00301  -0.00108  -0.00342   2.07237
   R49        2.07284  -0.00007  -0.00084   0.00095  -0.00049   2.07234
   R50        2.06984  -0.00021  -0.00031  -0.00051  -0.00049   2.06935
   R51        2.84426   0.00021   0.00555  -0.00400   0.00393   2.84819
   R52        2.08045  -0.00083  -0.00306  -0.00094  -0.00343   2.07702
   R53        2.07766  -0.00033  -0.00298   0.00181  -0.00226   2.07540
   R54        2.61435  -0.00087  -0.00370   0.00114  -0.00327   2.61108
   R55        2.65443  -0.00062  -0.00145  -0.00042  -0.00163   2.65280
   R56        2.66109  -0.00125  -0.00381  -0.00095  -0.00420   2.65689
   R57        2.03603  -0.00021  -0.00142   0.00039  -0.00127   2.03476
   R58        2.59660  -0.00147  -0.00430  -0.00037  -0.00445   2.59216
   R59        1.91595  -0.00036  -0.00138   0.00012  -0.00133   1.91462
   R60        2.53517  -0.00093  -0.00325   0.00058  -0.00301   2.53216
   R61        2.03847  -0.00014  -0.00049  -0.00015  -0.00055   2.03792
   R62        3.92816   0.00039   0.00147   0.00394   0.00303   3.93118
   R63        3.70743  -0.00206  -0.01309  -0.00788  -0.01634   3.69109
   R64        1.88812   0.00062   0.00412  -0.00362   0.00259   1.89070
   R65        2.07516  -0.00081  -0.00105   0.00153  -0.00048   2.07467
    A1        1.92347  -0.00009  -0.00331   0.00228  -0.00242   1.92105
    A2        1.93509  -0.00015   0.00081  -0.00220  -0.00003   1.93507
    A3        1.94522  -0.00025  -0.00297   0.00072  -0.00271   1.94251
    A4        1.88872   0.00008   0.00112  -0.00090   0.00079   1.88951
    A5        1.88167   0.00014   0.00112  -0.00025   0.00096   1.88263
    A6        1.88778   0.00029   0.00346   0.00031   0.00361   1.89139
    A7        1.95153  -0.00095  -0.00466  -0.00235  -0.00568   1.94585
    A8        1.90717   0.00026   0.00001   0.00103   0.00039   1.90756
    A9        1.91519   0.00050   0.00560   0.00050   0.00589   1.92108
   A10        1.89038   0.00043   0.00101   0.00267   0.00209   1.89247
   A11        1.92731   0.00031   0.00366   0.00125   0.00419   1.93150
   A12        1.87021  -0.00053  -0.00580  -0.00311  -0.00705   1.86316
   A13        2.27833   0.00032  -0.00233   0.00181  -0.00177   2.27655
   A14        2.16807  -0.00066  -0.00249  -0.00017  -0.00243   2.16564
   A15        1.83356   0.00032   0.00441  -0.00226   0.00349   1.83705
   A16        1.91263  -0.00085  -0.00637   0.00193  -0.00569   1.90694
   A17        2.23275   0.00061   0.00446   0.00001   0.00433   2.23708
   A18        2.13557   0.00027   0.00322  -0.00121   0.00259   2.13816
   A19        1.90156   0.00028  -0.00009   0.00141   0.00041   1.90196
   A20        2.18726  -0.00003   0.00181  -0.00154   0.00123   2.18849
   A21        2.19415  -0.00025  -0.00181   0.00029  -0.00166   2.19249
   A22        1.91378  -0.00028  -0.00277   0.00031  -0.00288   1.91090
   A23        2.16496  -0.00003  -0.00066   0.00075  -0.00039   2.16457
   A24        2.20358   0.00033   0.00429  -0.00105   0.00385   2.20743
   A25        1.86320   0.00052   0.00507  -0.00143   0.00445   1.86765
   A26        2.09057  -0.00019  -0.00030  -0.00138  -0.00111   2.08946
   A27        2.31992  -0.00031  -0.00337   0.00162  -0.00248   2.31744
   A28        1.92831   0.00066   0.00112   0.00508   0.00313   1.93144
   A29        1.93889  -0.00020  -0.00203  -0.00206  -0.00292   1.93598
   A30        1.93733   0.00010   0.00279  -0.00457   0.00089   1.93822
   A31        1.88202  -0.00013   0.00144   0.00245   0.00250   1.88452
   A32        1.88859  -0.00031  -0.00025  -0.00165  -0.00086   1.88773
   A33        1.88680  -0.00015  -0.00314   0.00087  -0.00278   1.88402
   A34        1.97904   0.00056   0.00446   0.00259   0.00535   1.98440
   A35        1.90991  -0.00030  -0.00478  -0.00083  -0.00516   1.90475
   A36        1.91666   0.00021   0.00241   0.00330   0.00368   1.92035
   A37        1.88326   0.00031   0.01206  -0.00573   0.00980   1.89307
   A38        1.89714  -0.00038   0.00121  -0.00096   0.00083   1.89797
   A39        1.87474  -0.00046  -0.01632   0.00145  -0.01575   1.85898
   A40        1.96179   0.00046   0.01174   0.00390   0.01295   1.97474
   A41        1.92145   0.00051   0.00543   0.00396   0.00689   1.92834
   A42        1.89981  -0.00005   0.00101  -0.00553  -0.00101   1.89880
   A43        1.88622  -0.00013   0.00139   0.00237   0.00216   1.88839
   A44        1.89221  -0.00049  -0.00869  -0.00364  -0.01006   1.88214
   A45        1.90136  -0.00034  -0.01166  -0.00125  -0.01221   1.88916
   A46        2.04929  -0.00025   0.00263  -0.00188   0.00182   2.05111
   A47        2.10721   0.00007  -0.00158   0.00005  -0.00183   2.10538
   A48        2.12668   0.00018  -0.00085   0.00188  -0.00021   2.12647
   A49        1.86454   0.00016   0.00524   0.00546   0.00729   1.87183
   A50        1.81962  -0.00022  -0.00048  -0.00626  -0.00308   1.81653
   A51        1.93219   0.00004   0.00199  -0.00232   0.00104   1.93323
   A52        1.92552   0.00008   0.00344  -0.00147   0.00288   1.92841
   A53        1.95036  -0.00006  -0.00006  -0.00090  -0.00044   1.94992
   A54        1.88701  -0.00002  -0.00115   0.00196  -0.00035   1.88666
   A55        1.88649  -0.00002  -0.00393   0.00191  -0.00321   1.88328
   A56        1.88017  -0.00001  -0.00052   0.00107  -0.00007   1.88010
   A57        1.94838   0.00029   0.00080  -0.00116   0.00049   1.94887
   A58        1.91036   0.00002   0.00157   0.00026   0.00163   1.91199
   A59        1.91660   0.00009   0.00547  -0.00235   0.00445   1.92105
   A60        1.88849  -0.00004  -0.00228   0.00395  -0.00074   1.88775
   A61        1.92896   0.00001   0.00286   0.00114   0.00324   1.93220
   A62        1.86906  -0.00040  -0.00893  -0.00178  -0.00962   1.85944
   A63        2.29242   0.00007   0.00142   0.00117   0.00185   2.29427
   A64        2.15268  -0.00026  -0.00326  -0.00172  -0.00393   2.14875
   A65        1.83529   0.00018   0.00129   0.00045   0.00143   1.83671
   A66        1.90931  -0.00016  -0.00135  -0.00024  -0.00141   1.90790
   A67        2.24494  -0.00022  -0.00020  -0.00069  -0.00052   2.24442
   A68        2.12651   0.00039   0.00191   0.00141   0.00244   2.12895
   A69        1.90144   0.00002  -0.00040  -0.00033  -0.00051   1.90093
   A70        2.18755   0.00009   0.00115   0.00027   0.00125   2.18881
   A71        2.19401  -0.00011  -0.00080   0.00009  -0.00077   2.19324
   A72        1.91328   0.00056   0.00119   0.00151   0.00179   1.91507
   A73        2.16884  -0.00058  -0.00223  -0.00207  -0.00305   2.16578
   A74        2.20086   0.00002   0.00109   0.00046   0.00127   2.20213
   A75        1.86528  -0.00060  -0.00067  -0.00141  -0.00126   1.86402
   A76        2.14410   0.00108   0.00296   0.00609   0.00534   2.14944
   A77        2.26841  -0.00048  -0.00218  -0.00462  -0.00395   2.26445
   A78        1.94165   0.00016   0.00092   0.00009   0.00094   1.94259
   A79        1.94430   0.00011  -0.00508   0.00423  -0.00337   1.94093
   A80        1.92123  -0.00006   0.00109  -0.00316  -0.00019   1.92103
   A81        1.89628  -0.00009   0.00170  -0.00023   0.00162   1.89790
   A82        1.87956   0.00006   0.00467   0.00004   0.00464   1.88421
   A83        1.87852  -0.00017  -0.00307  -0.00110  -0.00352   1.87500
   A84        1.94794   0.00088   0.00824  -0.00063   0.00784   1.95578
   A85        1.90474  -0.00014   0.00302   0.00078   0.00310   1.90783
   A86        1.91393  -0.00016  -0.01095   0.00466  -0.00903   1.90490
   A87        1.91244  -0.00005   0.01098  -0.00314   0.00959   1.92203
   A88        1.91677  -0.00028  -0.00278  -0.00006  -0.00273   1.91404
   A89        1.86617  -0.00031  -0.00898  -0.00166  -0.00965   1.85653
   A90        2.27804   0.00020   0.00081  -0.00061   0.00051   2.27855
   A91        2.17976  -0.00006   0.00157  -0.00121   0.00111   2.18087
   A92        1.82538  -0.00014  -0.00234   0.00183  -0.00167   1.82372
   A93        1.92071  -0.00006   0.00078  -0.00097   0.00038   1.92109
   A94        2.23350   0.00055   0.00354   0.00197   0.00433   2.23783
   A95        2.12870  -0.00049  -0.00425  -0.00094  -0.00463   2.12407
   A96        1.90487   0.00006   0.00276  -0.00235   0.00175   1.90662
   A97        2.19144   0.00010   0.00000   0.00123   0.00048   2.19192
   A98        2.18684  -0.00016  -0.00264   0.00114  -0.00219   2.18464
   A99        1.91439   0.00000  -0.00239   0.00201  -0.00161   1.91278
   A100       2.17128  -0.00021   0.00003  -0.00175  -0.00066   2.17062
   A101       2.19751   0.00020   0.00237  -0.00026   0.00227   2.19978
   A102       1.85934   0.00014   0.00152  -0.00063   0.00123   1.86057
   A103       2.02940   0.00034  -0.00069   0.00384   0.00077   2.03017
   A104       2.38740  -0.00044  -0.00007  -0.00035  -0.00023   2.38717
   A105       1.96388  -0.00018   0.00247   0.00094   0.00289   1.96676
   A106       1.79275   0.00059  -0.00127   0.00397   0.00039   1.79314
   A107       1.81682  -0.00070   0.00176  -0.01235  -0.00338   1.81343
   A108       1.74392  -0.00045  -0.00159  -0.00093  -0.00194   1.74198
   A109       1.81058   0.00137   0.00106   0.01378   0.00646   1.81704
   A110       2.33197  -0.00063  -0.00163  -0.00429  -0.00319   2.32878
   A111       2.10850  -0.00189  -0.00238  -0.01698  -0.00929   2.09921
   A112       2.03920   0.00084  -0.00517   0.00817  -0.00207   2.03714
   A113       1.68266   0.00062   0.00673   0.00414   0.00840   1.69107
   A114       2.27110  -0.00104  -0.00468  -0.00872  -0.00859   2.26251
   A115       2.69269   0.00036   0.00574   0.00585   0.00763   2.70032
    D1        3.12709   0.00000  -0.00312   0.00166  -0.00243   3.12466
    D2        1.03449  -0.00011  -0.00142  -0.00087  -0.00171   1.03278
    D3       -1.01135   0.00009   0.00234   0.00200   0.00318  -1.00817
    D4        1.03634   0.00006  -0.00289   0.00271  -0.00183   1.03451
    D5       -1.05626  -0.00005  -0.00120   0.00018  -0.00111  -1.05738
    D6       -3.10210   0.00015   0.00257   0.00304   0.00378  -3.09832
    D7       -1.06763  -0.00004  -0.00584   0.00333  -0.00457  -1.07220
    D8        3.12295  -0.00015  -0.00415   0.00080  -0.00385   3.11910
    D9        1.07711   0.00005  -0.00038   0.00367   0.00105   1.07816
   D10       -1.47933   0.00014   0.00854   0.00628   0.01113  -1.46820
   D11        1.56264  -0.00003   0.00224  -0.00346   0.00094   1.56358
   D12        0.62309   0.00016   0.00632   0.00786   0.00948   0.63257
   D13       -2.61812  -0.00001   0.00003  -0.00187  -0.00071  -2.61883
   D14        2.66602  -0.00005   0.00198   0.00639   0.00457   2.67058
   D15       -0.57520  -0.00022  -0.00432  -0.00335  -0.00563  -0.58082
   D16        3.04770  -0.00038  -0.01165  -0.00959  -0.01552   3.03218
   D17       -0.16512   0.00018   0.00726   0.00197   0.00806  -0.15706
   D18       -0.00863  -0.00019  -0.00603  -0.00131  -0.00656  -0.01519
   D19        3.06174   0.00037   0.01288   0.01025   0.01702   3.07876
   D20       -3.05454  -0.00014  -0.00286   0.01261   0.00223  -3.05231
   D21        0.10877   0.00004   0.00158   0.00445   0.00338   0.11215
   D22        0.00870  -0.00026  -0.00804   0.00513  -0.00599   0.00271
   D23       -3.11117  -0.00008  -0.00360  -0.00302  -0.00483  -3.11601
   D24        0.00546   0.00058   0.01803  -0.00300   0.01688   0.02234
   D25       -3.00704   0.00044   0.00916   0.00487   0.01110  -2.99594
   D26       -3.06963   0.00004   0.00027  -0.01385  -0.00521  -3.07484
   D27        0.20106  -0.00011  -0.00860  -0.00598  -0.01100   0.19006
   D28       -0.00564   0.00065   0.01995  -0.00729   0.01698   0.01134
   D29       -3.10499   0.00006   0.00203  -0.00740  -0.00096  -3.10594
   D30        3.11412   0.00047   0.01553   0.00088   0.01587   3.12999
   D31        0.01478  -0.00012  -0.00239   0.00076  -0.00207   0.01271
   D32        0.00018  -0.00075  -0.02304   0.00627  -0.02062  -0.02044
   D33        2.98859  -0.00055  -0.01200  -0.00344  -0.01349   2.97509
   D34        3.09835  -0.00015  -0.00484   0.00644  -0.00226   3.09609
   D35       -0.19642   0.00005   0.00620  -0.00327   0.00487  -0.19156
   D36        1.44350   0.00073   0.01943   0.01400   0.02493   1.46843
   D37       -2.98014   0.00045   0.01786   0.01526   0.02395  -2.95619
   D38       -0.50545  -0.00040   0.01616   0.00426   0.01798  -0.48747
   D39       -1.52894   0.00046   0.00691   0.02468   0.01673  -1.51222
   D40        0.33060   0.00018   0.00534   0.02594   0.01575   0.34634
   D41        2.80529  -0.00067   0.00364   0.01494   0.00978   2.81507
   D42        0.85806   0.00031   0.12204   0.13004   0.17407   1.03212
   D43        2.96141   0.00086   0.13697   0.12386   0.18649  -3.13529
   D44       -1.26797   0.00026   0.11567   0.12707   0.16652  -1.10145
   D45       -1.22994   0.00017   0.12081   0.12498   0.17078  -1.05915
   D46        0.87341   0.00072   0.13575   0.11880   0.18320   1.05662
   D47        2.92722   0.00011   0.11444   0.12201   0.16323   3.09045
   D48        2.95326   0.00042   0.12427   0.12834   0.17564   3.12891
   D49       -1.22657   0.00098   0.13920   0.12216   0.18806  -1.03851
   D50        0.82724   0.00037   0.11790   0.12536   0.16809   0.99533
   D51       -1.18625   0.00000   0.04628   0.01965   0.05420  -1.13205
   D52        0.91748   0.00049   0.05944   0.02801   0.07073   0.98821
   D53        3.00046   0.00035   0.04907   0.02547   0.05931   3.05977
   D54        2.97856  -0.00020   0.04110   0.02307   0.05029   3.02885
   D55       -1.20089   0.00029   0.05426   0.03143   0.06682  -1.13407
   D56        0.88209   0.00015   0.04388   0.02889   0.05540   0.93748
   D57        0.95064   0.00037   0.05323   0.02493   0.06320   1.01384
   D58        3.05437   0.00087   0.06639   0.03329   0.07974   3.13411
   D59       -1.14583   0.00073   0.05601   0.03075   0.06831  -1.07752
   D60       -1.14157   0.00130   0.04054   0.04712   0.05938  -1.08219
   D61        1.99679   0.00015   0.01435   0.06502   0.04028   2.03707
   D62        3.01769   0.00046   0.02545   0.03803   0.04070   3.05839
   D63       -0.12713  -0.00069  -0.00074   0.05593   0.02160  -0.10553
   D64        0.95930   0.00121   0.04337   0.04020   0.05939   1.01869
   D65       -2.18552   0.00006   0.01718   0.05810   0.04029  -2.14523
   D66       -3.10700  -0.00106  -0.00466   0.00243  -0.00376  -3.11076
   D67        0.03786   0.00011   0.02183  -0.01568   0.01559   0.05345
   D68        3.07610   0.00063   0.02057  -0.03540   0.00678   3.08288
   D69       -0.06886  -0.00058  -0.00684  -0.01670  -0.01316  -0.08202
   D70       -0.39771   0.00094  -0.02668   0.09258   0.01014  -0.38757
   D71        0.36699   0.00052  -0.03675   0.05338  -0.01556   0.35144
   D72       -1.07032   0.00017  -0.00258   0.01201   0.00228  -1.06805
   D73        1.02004   0.00031  -0.00388   0.01638   0.00274   1.02278
   D74        3.06717  -0.00011  -0.01059   0.01301  -0.00537   3.06180
   D75        3.12478   0.00012  -0.00462   0.01200   0.00018   3.12496
   D76       -1.06804   0.00027  -0.00592   0.01637   0.00064  -1.06740
   D77        0.97909  -0.00016  -0.01264   0.01300  -0.00747   0.97162
   D78        1.03349   0.00012  -0.00624   0.01223  -0.00138   1.03211
   D79        3.12385   0.00027  -0.00754   0.01660  -0.00092   3.12293
   D80       -1.11220  -0.00015  -0.01425   0.01323  -0.00903  -1.12123
   D81        1.71696  -0.00019  -0.00704   0.00618  -0.00455   1.71241
   D82       -1.33180  -0.00007   0.00247   0.00790   0.00561  -1.32620
   D83       -0.38625  -0.00037  -0.00799   0.00398  -0.00639  -0.39264
   D84        2.84817  -0.00025   0.00152   0.00571   0.00377   2.85194
   D85       -2.42760   0.00013   0.00252   0.00317   0.00383  -2.42377
   D86        0.80682   0.00025   0.01203   0.00489   0.01399   0.82081
   D87       -3.04589  -0.00001   0.00394   0.00519   0.00598  -3.03991
   D88        0.17039  -0.00014  -0.00157  -0.00221  -0.00244   0.16796
   D89        0.01539  -0.00013  -0.00446   0.00360  -0.00307   0.01232
   D90       -3.05152  -0.00026  -0.00998  -0.00380  -0.01148  -3.06300
   D91        3.06223   0.00007  -0.00213  -0.00587  -0.00439   3.05784
   D92       -0.09872  -0.00006  -0.00459  -0.00423  -0.00624  -0.10496
   D93       -0.00720   0.00016   0.00520  -0.00460   0.00339  -0.00381
   D94        3.11504   0.00003   0.00274  -0.00296   0.00155   3.11658
   D95       -0.01813   0.00005   0.00214  -0.00129   0.00166  -0.01647
   D96        3.02210  -0.00003   0.00295  -0.00120   0.00255   3.02465
   D97        3.05479   0.00014   0.00711   0.00541   0.00927   3.06406
   D98       -0.18817   0.00006   0.00792   0.00551   0.01017  -0.17800
   D99       -0.00398  -0.00015  -0.00410   0.00397  -0.00252  -0.00651
   D100       3.11702  -0.00012  -0.00181  -0.00084  -0.00218   3.11485
   D101      -3.12613  -0.00001  -0.00166   0.00232  -0.00070  -3.12683
   D102      -0.00512   0.00001   0.00064  -0.00249  -0.00035  -0.00548
   D103       0.01338   0.00006   0.00124  -0.00165   0.00056   0.01394
   D104      -3.01706   0.00003  -0.00007  -0.00263  -0.00117  -3.01822
   D105      -3.10716   0.00004  -0.00105   0.00330   0.00027  -3.10690
   D106       0.14559   0.00001  -0.00237   0.00233  -0.00146   0.14413
   D107      -1.33764   0.00019  -0.00282   0.02255   0.00627  -1.33138
   D108       3.05488  -0.00019  -0.00139   0.01823   0.00586   3.06074
   D109       0.61518   0.00004   0.00086   0.01608   0.00712   0.62230
   D110       1.67725   0.00011  -0.00159   0.02311   0.00775   1.68501
   D111      -0.21341  -0.00027  -0.00016   0.01879   0.00735  -0.20606
   D112      -2.65311  -0.00004   0.00209   0.01664   0.00860  -2.64451
   D113      -1.02161   0.00003  -0.02856  -0.02505  -0.03858  -1.06019
   D114      -3.13792  -0.00038  -0.04948  -0.02123  -0.05799   3.08727
   D115       1.10642   0.00016  -0.03409  -0.02233  -0.04307   1.06336
   D116       1.09708   0.00010  -0.02928  -0.02235  -0.03820   1.05888
   D117      -1.01923  -0.00031  -0.05020  -0.01853  -0.05761  -1.07684
   D118      -3.05807   0.00023  -0.03481  -0.01963  -0.04269  -3.10076
   D119      -3.10366  -0.00009  -0.03567  -0.02309  -0.04486   3.13467
   D120       1.06322  -0.00050  -0.05659  -0.01927  -0.06427   0.99895
   D121      -0.97563   0.00004  -0.04120  -0.02037  -0.04935  -1.02497
   D122      -0.20533   0.00025   0.02001   0.02967   0.03185  -0.17348
   D123       2.93401   0.00015   0.00614   0.03862   0.02157   2.95558
   D124       1.90650   0.00061   0.03631   0.02812   0.04764   1.95414
   D125      -1.23734   0.00052   0.02244   0.03707   0.03736  -1.19998
   D126      -2.33172   0.00005   0.03027   0.02422   0.03995  -2.29178
   D127       0.80762  -0.00005   0.01639   0.03318   0.02967   0.83729
   D128       3.12782   0.00030   0.00173  -0.00191   0.00100   3.12883
   D129       0.01178  -0.00004  -0.00144  -0.00407  -0.00309   0.00869
   D130      -0.01186   0.00038   0.01351  -0.00950   0.00971  -0.00216
   D131      -3.12791   0.00004   0.01033  -0.01166   0.00562  -3.12229
   D132      -3.12712  -0.00039  -0.00387  -0.00103  -0.00435  -3.13147
   D133       0.00535   0.00001   0.00577   0.00154   0.00637   0.01173
   D134       0.01271  -0.00047  -0.01478   0.00600  -0.01242   0.00029
   D135      -3.13800  -0.00007  -0.00514   0.00857  -0.00169  -3.13970
   D136       0.00675  -0.00015  -0.00730   0.00960  -0.00348   0.00327
   D137      -3.02905  -0.00042  -0.01289  -0.01174  -0.01765  -3.04669
   D138       3.12461   0.00018  -0.00420   0.01166   0.00044   3.12505
   D139       0.08881  -0.00008  -0.00980  -0.00969  -0.01372   0.07509
   D140      -0.00910   0.00039   0.01092  -0.00022   0.01086   0.00177
   D141       3.13321   0.00032   0.00789   0.00271   0.00900  -3.14098
   D142       3.14159  -0.00001   0.00128  -0.00279   0.00018  -3.14142
   D143       0.00071  -0.00008  -0.00175   0.00014  -0.00169  -0.00098
   D144       0.00151  -0.00015  -0.00231  -0.00560  -0.00455  -0.00303
   D145       3.00438   0.00029   0.00501   0.02278   0.01414   3.01852
   D146      -3.14080  -0.00007   0.00078  -0.00858  -0.00265   3.13974
   D147      -0.13794   0.00037   0.00810   0.01980   0.01605  -0.12190
   D148      -1.00875   0.00009  -0.01117   0.01537  -0.00501  -1.01376
   D149       1.01552  -0.00007  -0.00945   0.01727  -0.00246   1.01307
   D150       3.10946   0.00106  -0.01093   0.03460   0.00297   3.11243
   D151       2.28123  -0.00036  -0.01913  -0.01470  -0.02502   2.25622
   D152      -1.97768  -0.00052  -0.01741  -0.01280  -0.02246  -2.00014
   D153       0.11625   0.00061  -0.01888   0.00452  -0.01704   0.09922
   D154      -0.21818  -0.00031  -0.01269  -0.02856  -0.02418  -0.24235
   D155       1.81645  -0.00026  -0.00974  -0.02971  -0.02192   1.79454
   D156      -2.27595  -0.00039  -0.01659  -0.03025  -0.02866  -2.30461
   D157      -0.24132  -0.00034  -0.01364  -0.03139  -0.02640  -0.26772
   D158       1.93823  -0.00084  -0.01403  -0.04212  -0.03088   1.90736
   D159      -2.31032  -0.00079  -0.01109  -0.04327  -0.02862  -2.33894
   D160       1.76639   0.00049   0.03657  -0.02089   0.02771   1.79410
   D161      -0.44284  -0.00002   0.03912  -0.02506   0.02891  -0.41392
   D162      -1.65251   0.00083  -0.00376  -0.04759  -0.02277  -1.67528
   D163       0.60557  -0.00060  -0.00461  -0.06120  -0.02931   0.57626
         Item               Value     Threshold  Converged?
 Maximum Force            0.002054     0.000450     NO 
 RMS     Force            0.000501     0.000300     NO 
 Maximum Displacement     0.415504     0.001800     NO 
 RMS     Displacement     0.076211     0.001200     NO 
 Predicted change in Energy=-1.253439D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.081236   -2.839663    2.909621
      2          6           0       -2.452367   -3.751946    1.823636
      3          6           0       -1.222259   -3.131903    1.230101
      4          6           0       -1.086237   -2.210145    0.208474
      5          7           0        0.073329   -3.316777    1.735378
      6          6           0        0.941478   -2.525262    1.034091
      7          7           0        0.262294   -1.826017    0.106990
      8          6           0       -4.612436    0.053167    0.962879
      9          6           0       -5.071224    0.902905   -0.244906
     10          6           0       -4.894169    0.186812   -1.618085
     11          6           0       -3.434874   -0.080805   -1.970769
     12          8           0       -2.637319    0.967089   -2.111953
     13          8           0       -3.000193   -1.289733   -2.099092
     14          6           0       -1.804019    4.037080    2.754821
     15          6           0       -1.513416    4.338762    1.258710
     16          6           0       -0.515743    3.377551    0.683696
     17          6           0       -0.679592    2.230442   -0.071656
     18          7           0        0.859947    3.452256    0.946817
     19          6           0        1.480532    2.380648    0.368317
     20          7           0        0.570114    1.609116   -0.251464
     21          6           0        5.498208    0.182548    2.287813
     22          6           0        6.015030   -0.159104    0.871617
     23          6           0        4.893631   -0.265443   -0.129784
     24          6           0        3.524373   -0.288496    0.053975
     25          7           0        5.062904   -0.352011   -1.520652
     26          6           0        3.832192   -0.422469   -2.122293
     27          7           0        2.872404   -0.383507   -1.188060
     28         30           0        0.796291   -0.256698   -1.152091
     29          1           0       -3.986459   -3.306363    3.314808
     30          1           0       -3.355083   -1.867347    2.490827
     31          1           0       -2.385992   -2.674060    3.742643
     32          1           0       -3.179665   -3.913857    1.021746
     33          1           0       -2.223131   -4.739069    2.247153
     34          1           0       -1.848880   -1.842001   -0.467129
     35          1           0        0.326041   -3.950278    2.483717
     36          1           0        2.005436   -2.502034    1.201475
     37          1           0       -3.551700   -0.214115    0.867984
     38          1           0       -5.191505   -0.877083    1.030329
     39          1           0       -4.744009    0.602688    1.904550
     40          1           0       -6.130677    1.160876   -0.121506
     41          1           0       -4.519649    1.851908   -0.268168
     42          1           0       -5.427976   -0.768939   -1.623410
     43          1           0       -5.318978    0.821628   -2.404936
     44          1           0       -2.228019    3.033844    2.873552
     45          1           0       -2.521524    4.760068    3.159666
     46          1           0       -0.893198    4.092848    3.364855
     47          1           0       -2.439558    4.255001    0.681636
     48          1           0       -1.166022    5.374018    1.143676
     49          1           0       -1.581163    1.849660   -0.534589
     50          1           0        1.318870    4.191460    1.464281
     51          1           0        2.543176    2.209764    0.398934
     52          1           0        4.975575    1.146584    2.299370
     53          1           0        4.816620   -0.592233    2.658982
     54          1           0        6.337007    0.244829    2.989009
     55          1           0        6.579867   -1.101260    0.908311
     56          1           0        6.724872    0.615083    0.550799
     57          1           0        2.975118   -0.225806    0.977976
     58          1           0        5.951695   -0.362599   -2.006923
     59          1           0        3.678472   -0.496467   -3.187135
     60          8           0       -0.574915   -0.283441   -2.542855
     61          1           0       -1.180010   -1.074363   -2.639489
     62          1           0       -1.363063    0.477715   -2.473691
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1695136      0.0987942      0.0853260
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3036.7867264315 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75895.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999931    0.011337   -0.002238    0.001881 Ang=   1.34 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45868915     A.U. after   11 cycles
            NFock= 11  Conv=0.60D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75895.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000125324   -0.000057709   -0.000193741
      3        6          -0.000383756   -0.000917224    0.000604522
      4        6           0.000050669    0.000621828   -0.000251373
      5        7          -0.000605753   -0.000831367    0.000382125
      6        6          -0.000121201    0.001369410    0.000030341
      7        7           0.001221256    0.000487435   -0.001617634
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001109124   -0.001292679   -0.001742639
     10        6           0.000323648    0.001079112    0.002782511
     11        6           0.000160817   -0.000460548    0.000809848
     12        8           0.000495573    0.000147022   -0.000204500
     13        8          -0.001479620    0.000933619    0.000136434
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000480217   -0.000864040    0.000630100
     16        6          -0.000720509    0.000686688    0.000539710
     17        6          -0.000935195   -0.000242759   -0.000807516
     18        7           0.000309442    0.000476305    0.000342853
     19        6           0.000860539   -0.000494670    0.000005082
     20        7           0.000351703   -0.000498519   -0.000196280
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000464491    0.000769830   -0.000685324
     23        6           0.001523091    0.000090162    0.000932742
     24        6          -0.000553595    0.000030135    0.000462585
     25        7           0.001406857   -0.000735656   -0.000167402
     26        6          -0.000195434   -0.000231860   -0.000238193
     27        7          -0.000983619    0.000555704    0.000075949
     28       30          -0.000397403    0.000023955   -0.000149462
     29        1          -0.000345084    0.000127407    0.000315135
     30        1           0.000156293   -0.000331763    0.000038490
     31        1          -0.000006265    0.000163622    0.000191784
     32        1          -0.000434913   -0.000242371   -0.000387055
     33        1           0.000016358   -0.000176892    0.000198484
     34        1           0.000406992   -0.000261337    0.000526080
     35        1          -0.000157139   -0.000227860    0.000050778
     36        1          -0.000029356    0.000114123   -0.000125050
     37        1           0.000422504   -0.000009070    0.000565027
     38        1          -0.000064189   -0.000157592   -0.000331052
     39        1          -0.000146074    0.000108065   -0.000048585
     40        1          -0.001118515   -0.000368312   -0.000507039
     41        1           0.000884741    0.000088137   -0.000462064
     42        1          -0.000103918   -0.000431426    0.000228848
     43        1          -0.000208328    0.000750341   -0.000542624
     44        1          -0.000135682   -0.000442137   -0.000275280
     45        1          -0.000126413    0.000124360   -0.000240251
     46        1           0.000299540    0.000392619    0.000032585
     47        1          -0.000624827    0.000204672   -0.000003670
     48        1           0.000441912    0.000483237    0.000271884
     49        1           0.000182874   -0.000100727    0.000161454
     50        1           0.000001838    0.000172818    0.000043365
     51        1           0.000127468    0.000062703   -0.000095995
     52        1          -0.000067532    0.000042366    0.000216565
     53        1          -0.000287914    0.000055631    0.000434943
     54        1           0.000006858    0.000217284   -0.000142902
     55        1          -0.000232911   -0.000450505   -0.000478425
     56        1           0.000554990    0.000488115   -0.000641288
     57        1          -0.000096920   -0.000202727    0.000299875
     58        1           0.000290501   -0.000112148   -0.000060841
     59        1           0.000011061    0.000164938   -0.000055676
     60        8          -0.001405876   -0.000325658   -0.000242005
     61        1           0.003312974    0.000356491   -0.001248415
     62        1          -0.001890862   -0.000570551    0.001601318
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003312974 RMS     0.000634288

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003464452 RMS     0.000432652
 Search for a local minimum.
 Step number   6 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -1.08D-03 DEPred=-1.25D-03 R= 8.62D-01
 TightC=F SS=  1.41D+00  RLast= 6.15D-01 DXNew= 7.1352D-01 1.8436D+00
 Trust test= 8.62D-01 RLast= 6.15D-01 DXMaxT set to 7.14D-01
 ITU=  1  1  0 -1  1  0
     Eigenvalues ---    0.00121   0.00230   0.00231   0.00238   0.00365
     Eigenvalues ---    0.00425   0.00620   0.00696   0.00833   0.00852
     Eigenvalues ---    0.00935   0.01087   0.01295   0.01367   0.01424
     Eigenvalues ---    0.01448   0.01480   0.01570   0.01684   0.01749
     Eigenvalues ---    0.01836   0.01858   0.01893   0.01907   0.01914
     Eigenvalues ---    0.01953   0.02019   0.02031   0.02161   0.02188
     Eigenvalues ---    0.02289   0.02299   0.02306   0.02841   0.03331
     Eigenvalues ---    0.03684   0.03948   0.04100   0.04185   0.04570
     Eigenvalues ---    0.04663   0.04818   0.04935   0.05332   0.05357
     Eigenvalues ---    0.05361   0.05378   0.05409   0.05428   0.05471
     Eigenvalues ---    0.05484   0.05491   0.05546   0.05551   0.05598
     Eigenvalues ---    0.05770   0.06816   0.08347   0.08526   0.09220
     Eigenvalues ---    0.09232   0.09348   0.09389   0.09695   0.10960
     Eigenvalues ---    0.11600   0.12196   0.12281   0.12500   0.12758
     Eigenvalues ---    0.12811   0.12954   0.13197   0.13841   0.14487
     Eigenvalues ---    0.15634   0.15936   0.15958   0.15977   0.15991
     Eigenvalues ---    0.15993   0.15995   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16023
     Eigenvalues ---    0.16140   0.16344   0.16553   0.19006   0.20666
     Eigenvalues ---    0.21485   0.21667   0.21932   0.22179   0.22691
     Eigenvalues ---    0.22787   0.22827   0.22930   0.23433   0.23534
     Eigenvalues ---    0.23608   0.24509   0.24753   0.24860   0.25022
     Eigenvalues ---    0.26272   0.26839   0.27013   0.27420   0.28540
     Eigenvalues ---    0.29747   0.31823   0.32021   0.32074   0.33678
     Eigenvalues ---    0.33836   0.33866   0.33912   0.33936   0.33946
     Eigenvalues ---    0.33974   0.34004   0.34014   0.34033   0.34055
     Eigenvalues ---    0.34112   0.34153   0.34220   0.34252   0.34269
     Eigenvalues ---    0.34279   0.34298   0.34330   0.34352   0.34365
     Eigenvalues ---    0.34400   0.34809   0.35617   0.35743   0.36207
     Eigenvalues ---    0.36333   0.36403   0.36417   0.39106   0.39439
     Eigenvalues ---    0.39776   0.42848   0.42948   0.43101   0.45189
     Eigenvalues ---    0.45411   0.45454   0.45514   0.45591   0.45634
     Eigenvalues ---    0.45662   0.49714   0.50017   0.50675   0.54143
     Eigenvalues ---    0.54453   0.55359   0.58550   0.657381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-1.35808013D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07961   -0.07961
 Iteration  1 RMS(Cart)=  0.03008723 RMS(Int)=  0.00133721
 Iteration  2 RMS(Cart)=  0.00139627 RMS(Int)=  0.00001368
 Iteration  3 RMS(Cart)=  0.00000354 RMS(Int)=  0.00001344
 Iteration  4 RMS(Cart)=  0.00000045 RMS(Int)=  0.00001344
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00006   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00030   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390  -0.00016   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310   0.00019   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652  -0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606   0.00045   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501  -0.00059   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00011   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475   0.00066   0.00000   0.00000   0.00000   5.29475
   X21       10.43326   0.00060   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747   0.00077   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00018   0.00000   0.00000   0.00000   4.33661
    R1        2.93188   0.00075  -0.00037   0.00230   0.00193   2.93381
    R2        2.07131   0.00034  -0.00016   0.00083   0.00068   2.07199
    R3        2.06645  -0.00035   0.00015  -0.00076  -0.00062   2.06583
    R4        2.07415   0.00017  -0.00014   0.00040   0.00026   2.07442
    R5        2.83453   0.00066  -0.00046   0.00207   0.00159   2.83612
    R6        2.06854   0.00061  -0.00026   0.00141   0.00115   2.06969
    R7        2.07554   0.00024  -0.00009   0.00056   0.00047   2.07601
    R8        2.61292   0.00114  -0.00033   0.00225   0.00191   2.61484
    R9        2.65103  -0.00017  -0.00028  -0.00031  -0.00059   2.65045
   R10        2.65666   0.00069  -0.00012   0.00139   0.00126   2.65791
   R11        2.04719  -0.00070   0.00027  -0.00164  -0.00136   2.04583
   R12        2.58553   0.00161  -0.00042   0.00241   0.00200   2.58753
   R13        1.91339   0.00014  -0.00008   0.00026   0.00018   1.91357
   R14        2.54219  -0.00010  -0.00022   0.00007  -0.00015   2.54204
   R15        2.03579  -0.00005   0.00000  -0.00008  -0.00008   2.03571
   R16        3.93372  -0.00011  -0.00023   0.00039   0.00015   3.93387
   R17        2.92223  -0.00017  -0.00023  -0.00117  -0.00140   2.92083
   R18        2.07492   0.00036   0.00022   0.00133   0.00156   2.07648
   R19        2.07460   0.00015   0.00001   0.00037   0.00038   2.07498
   R20        2.07528   0.00003  -0.00007   0.00003  -0.00005   2.07524
   R21        2.94565  -0.00346   0.00066  -0.01029  -0.00963   2.93602
   R22        2.07373   0.00094  -0.00037   0.00231   0.00194   2.07566
   R23        2.07473   0.00052  -0.00015   0.00124   0.00110   2.07582
   R24        2.88178  -0.00102   0.00054  -0.00336  -0.00281   2.87897
   R25        2.06874   0.00043  -0.00028   0.00104   0.00076   2.06951
   R26        2.07232   0.00091  -0.00008   0.00215   0.00207   2.07439
   R27        2.50281  -0.00046   0.00020  -0.00055  -0.00035   2.50246
   R28        2.43981  -0.00077  -0.00008  -0.00141  -0.00149   2.43832
   R29        2.66851  -0.00107  -0.00052  -0.00954  -0.01006   2.65846
   R30        3.61105   0.00115   0.00336   0.02805   0.03141   3.64246
   R31        2.93596  -0.00125   0.00039  -0.00494  -0.00455   2.93141
   R32        2.07040   0.00043  -0.00022   0.00109   0.00086   2.07126
   R33        2.07132   0.00007  -0.00011   0.00025   0.00014   2.07146
   R34        2.07427   0.00029  -0.00010   0.00085   0.00076   2.07502
   R35        2.83454  -0.00007  -0.00015  -0.00004  -0.00020   2.83434
   R36        2.06817   0.00051  -0.00015   0.00129   0.00114   2.06931
   R37        2.07498   0.00057  -0.00031   0.00140   0.00109   2.07607
   R38        2.61388   0.00079  -0.00023   0.00114   0.00090   2.61478
   R39        2.65056   0.00081  -0.00037   0.00161   0.00125   2.65181
   R40        2.65918   0.00074   0.00000   0.00106   0.00105   2.66023
   R41        2.04591  -0.00019   0.00017  -0.00044  -0.00027   2.04565
   R42        2.58287   0.00086  -0.00039   0.00155   0.00116   2.58403
   R43        1.91302   0.00015  -0.00009   0.00027   0.00018   1.91319
   R44        2.54114   0.00055  -0.00027   0.00083   0.00056   2.54169
   R45        2.03473   0.00011  -0.00006   0.00028   0.00022   2.03495
   R46        3.93841  -0.00007   0.00071  -0.00136  -0.00066   3.93775
   R47        2.92110   0.00085  -0.00015   0.00153   0.00138   2.92249
   R48        2.07237   0.00007  -0.00027   0.00030   0.00003   2.07240
   R49        2.07234   0.00028  -0.00004   0.00089   0.00085   2.07319
   R50        2.06935  -0.00007  -0.00004  -0.00017  -0.00021   2.06914
   R51        2.84819  -0.00153   0.00031  -0.00398  -0.00366   2.84453
   R52        2.07702   0.00025  -0.00027   0.00059   0.00032   2.07734
   R53        2.07540   0.00089  -0.00018   0.00220   0.00202   2.07742
   R54        2.61108   0.00104  -0.00026   0.00164   0.00137   2.61246
   R55        2.65280   0.00025  -0.00013   0.00048   0.00034   2.65315
   R56        2.65689   0.00052  -0.00033   0.00085   0.00052   2.65742
   R57        2.03476   0.00030  -0.00010   0.00069   0.00058   2.03534
   R58        2.59216   0.00096  -0.00035   0.00152   0.00117   2.59332
   R59        1.91462   0.00028  -0.00011   0.00050   0.00039   1.91502
   R60        2.53216   0.00094  -0.00024   0.00138   0.00114   2.53331
   R61        2.03792   0.00004  -0.00004   0.00011   0.00007   2.03799
   R62        3.93118   0.00032   0.00024   0.00114   0.00138   3.93256
   R63        3.69109  -0.00032  -0.00130  -0.00035  -0.00165   3.68944
   R64        1.89070  -0.00167   0.00021  -0.00370  -0.00350   1.88721
   R65        2.07467   0.00034  -0.00004   0.00206   0.00203   2.07670
    A1        1.92105   0.00050  -0.00019   0.00297   0.00277   1.92382
    A2        1.93507  -0.00032   0.00000  -0.00217  -0.00216   1.93291
    A3        1.94251   0.00022  -0.00022   0.00121   0.00099   1.94349
    A4        1.88951  -0.00012   0.00006  -0.00060  -0.00054   1.88898
    A5        1.88263  -0.00026   0.00008  -0.00048  -0.00041   1.88222
    A6        1.89139  -0.00005   0.00029  -0.00098  -0.00069   1.89071
    A7        1.94585  -0.00034  -0.00045   0.00000  -0.00047   1.94538
    A8        1.90756   0.00009   0.00003   0.00070   0.00073   1.90829
    A9        1.92108   0.00001   0.00047  -0.00142  -0.00094   1.92014
   A10        1.89247   0.00017   0.00017   0.00111   0.00128   1.89375
   A11        1.93150   0.00014   0.00033  -0.00013   0.00021   1.93172
   A12        1.86316  -0.00007  -0.00056  -0.00022  -0.00078   1.86237
   A13        2.27655   0.00037  -0.00014   0.00137   0.00121   2.27776
   A14        2.16564   0.00017  -0.00019   0.00019   0.00000   2.16564
   A15        1.83705  -0.00055   0.00028  -0.00183  -0.00155   1.83550
   A16        1.90694   0.00081  -0.00045   0.00288   0.00242   1.90936
   A17        2.23708  -0.00053   0.00034  -0.00215  -0.00182   2.23527
   A18        2.13816  -0.00028   0.00021  -0.00081  -0.00061   2.13755
   A19        1.90196   0.00001   0.00003   0.00001   0.00003   1.90200
   A20        2.18849  -0.00021   0.00010  -0.00099  -0.00089   2.18760
   A21        2.19249   0.00021  -0.00013   0.00098   0.00085   2.19334
   A22        1.91090   0.00049  -0.00023   0.00208   0.00184   1.91274
   A23        2.16457  -0.00008  -0.00003  -0.00019  -0.00022   2.16435
   A24        2.20743  -0.00042   0.00031  -0.00193  -0.00162   2.20580
   A25        1.86765  -0.00077   0.00035  -0.00304  -0.00268   1.86497
   A26        2.08946   0.00040  -0.00009   0.00388   0.00376   2.09323
   A27        2.31744   0.00033  -0.00020  -0.00160  -0.00178   2.31567
   A28        1.93144   0.00081   0.00025   0.00575   0.00599   1.93743
   A29        1.93598  -0.00043  -0.00023  -0.00331  -0.00355   1.93243
   A30        1.93822  -0.00032   0.00007  -0.00263  -0.00256   1.93566
   A31        1.88452  -0.00008   0.00020   0.00098   0.00118   1.88571
   A32        1.88773  -0.00026  -0.00007  -0.00136  -0.00143   1.88630
   A33        1.88402   0.00028  -0.00022   0.00059   0.00036   1.88438
   A34        1.98440   0.00063   0.00043   0.00114   0.00157   1.98597
   A35        1.90475   0.00003  -0.00041   0.00020  -0.00022   1.90453
   A36        1.92035   0.00000   0.00029   0.00117   0.00146   1.92180
   A37        1.89307  -0.00083   0.00078  -0.00700  -0.00622   1.88685
   A38        1.89797  -0.00032   0.00007  -0.00104  -0.00098   1.89698
   A39        1.85898   0.00047  -0.00125   0.00576   0.00450   1.86349
   A40        1.97474   0.00052   0.00103   0.00056   0.00159   1.97633
   A41        1.92834  -0.00026   0.00055   0.00093   0.00147   1.92981
   A42        1.89880  -0.00020  -0.00008  -0.00198  -0.00206   1.89674
   A43        1.88839  -0.00001   0.00017   0.00109   0.00124   1.88963
   A44        1.88214  -0.00029  -0.00080  -0.00262  -0.00343   1.87872
   A45        1.88916   0.00024  -0.00097   0.00204   0.00107   1.89022
   A46        2.05111  -0.00033   0.00015  -0.00222  -0.00206   2.04905
   A47        2.10538   0.00008  -0.00015   0.00098   0.00084   2.10622
   A48        2.12647   0.00026  -0.00002   0.00118   0.00112   2.12759
   A49        1.87183  -0.00069   0.00058  -0.00117  -0.00064   1.87119
   A50        1.81653   0.00016  -0.00025  -0.00019  -0.00049   1.81604
   A51        1.93323  -0.00032   0.00008  -0.00179  -0.00170   1.93153
   A52        1.92841  -0.00032   0.00023  -0.00237  -0.00214   1.92626
   A53        1.94992  -0.00017  -0.00003  -0.00059  -0.00062   1.94930
   A54        1.88666   0.00029  -0.00003   0.00168   0.00165   1.88830
   A55        1.88328   0.00037  -0.00026   0.00269   0.00244   1.88572
   A56        1.88010   0.00019  -0.00001   0.00063   0.00061   1.88071
   A57        1.94887  -0.00068   0.00004  -0.00312  -0.00310   1.94577
   A58        1.91199   0.00006   0.00013  -0.00045  -0.00031   1.91168
   A59        1.92105  -0.00006   0.00035  -0.00214  -0.00178   1.91927
   A60        1.88775   0.00047  -0.00006   0.00369   0.00363   1.89138
   A61        1.93220   0.00024   0.00026   0.00037   0.00062   1.93282
   A62        1.85944   0.00001  -0.00077   0.00200   0.00123   1.86066
   A63        2.29427   0.00023   0.00015  -0.00005   0.00008   2.29435
   A64        2.14875  -0.00016  -0.00031   0.00021  -0.00009   2.14866
   A65        1.83671  -0.00008   0.00011  -0.00043  -0.00031   1.83640
   A66        1.90790  -0.00006  -0.00011  -0.00004  -0.00016   1.90774
   A67        2.24442   0.00014  -0.00004   0.00089   0.00084   2.24526
   A68        2.12895  -0.00007   0.00019  -0.00052  -0.00034   2.12862
   A69        1.90093   0.00010  -0.00004   0.00052   0.00048   1.90141
   A70        2.18881  -0.00013   0.00010  -0.00061  -0.00051   2.18830
   A71        2.19324   0.00003  -0.00006   0.00009   0.00003   2.19327
   A72        1.91507  -0.00017   0.00014  -0.00081  -0.00067   1.91440
   A73        2.16578   0.00007  -0.00024   0.00037   0.00013   2.16591
   A74        2.20213   0.00010   0.00010   0.00041   0.00052   2.20265
   A75        1.86402   0.00020  -0.00010   0.00072   0.00062   1.86464
   A76        2.14944  -0.00031   0.00043  -0.00121  -0.00080   2.14864
   A77        2.26445   0.00011  -0.00031   0.00077   0.00047   2.26492
   A78        1.94259   0.00018   0.00008  -0.00032  -0.00025   1.94234
   A79        1.94093   0.00065  -0.00027   0.00414   0.00387   1.94479
   A80        1.92103  -0.00026  -0.00002  -0.00209  -0.00211   1.91892
   A81        1.89790  -0.00038   0.00013  -0.00057  -0.00045   1.89745
   A82        1.88421  -0.00013   0.00037  -0.00145  -0.00109   1.88312
   A83        1.87500  -0.00010  -0.00028   0.00018  -0.00010   1.87491
   A84        1.95578  -0.00032   0.00062  -0.00308  -0.00246   1.95332
   A85        1.90783   0.00026   0.00025   0.00080   0.00103   1.90886
   A86        1.90490   0.00057  -0.00072   0.00520   0.00448   1.90938
   A87        1.92203  -0.00035   0.00076  -0.00449  -0.00373   1.91830
   A88        1.91404  -0.00010  -0.00022   0.00038   0.00017   1.91421
   A89        1.85653  -0.00004  -0.00077   0.00152   0.00074   1.85727
   A90        2.27855  -0.00010   0.00004  -0.00127  -0.00123   2.27733
   A91        2.18087  -0.00032   0.00009  -0.00012  -0.00003   2.18084
   A92        1.82372   0.00042  -0.00013   0.00140   0.00125   1.82497
   A93        1.92109  -0.00006   0.00003  -0.00043  -0.00039   1.92070
   A94        2.23783  -0.00002   0.00034  -0.00035  -0.00001   2.23782
   A95        2.12407   0.00009  -0.00037   0.00078   0.00041   2.12448
   A96        1.90662  -0.00049   0.00014  -0.00173  -0.00159   1.90502
   A97        2.19192   0.00017   0.00004   0.00049   0.00053   2.19245
   A98        2.18464   0.00032  -0.00017   0.00124   0.00106   2.18571
   A99        1.91278   0.00044  -0.00013   0.00148   0.00136   1.91414
   A100       2.17062  -0.00024  -0.00005  -0.00076  -0.00081   2.16981
   A101       2.19978  -0.00020   0.00018  -0.00072  -0.00054   2.19924
   A102       1.86057  -0.00031   0.00010  -0.00073  -0.00065   1.85992
   A103       2.03017   0.00020   0.00006   0.00185   0.00186   2.03203
   A104       2.38717   0.00013  -0.00002   0.00020   0.00014   2.38731
   A105       1.96676   0.00008   0.00023  -0.00057  -0.00036   1.96641
   A106       1.79314  -0.00012   0.00003  -0.00019  -0.00015   1.79299
   A107       1.81343   0.00008  -0.00027   0.00322   0.00295   1.81638
   A108       1.74198   0.00014  -0.00015   0.00268   0.00253   1.74451
   A109       1.81704  -0.00037   0.00051  -0.00451  -0.00400   1.81304
   A110       2.32878   0.00020  -0.00025  -0.00086  -0.00110   2.32768
   A111       2.09921   0.00076  -0.00074   0.00494   0.00418   2.10338
   A112       2.03714  -0.00122  -0.00016  -0.01048  -0.01064   2.02650
   A113       1.69107   0.00035   0.00067   0.00437   0.00505   1.69612
   A114       2.26251  -0.00090  -0.00068  -0.00992  -0.01067   2.25184
   A115       2.70032   0.00095   0.00061   0.00780   0.00836   2.70868
    D1        3.12466  -0.00002  -0.00019  -0.00166  -0.00185   3.12281
    D2        1.03278  -0.00009  -0.00014  -0.00350  -0.00363   1.02915
    D3       -1.00817  -0.00007   0.00025  -0.00283  -0.00257  -1.01074
    D4        1.03451   0.00000  -0.00015  -0.00145  -0.00159   1.03292
    D5       -1.05738  -0.00007  -0.00009  -0.00329  -0.00337  -1.06075
    D6       -3.09832  -0.00005   0.00030  -0.00262  -0.00231  -3.10063
    D7       -1.07220   0.00012  -0.00036   0.00046   0.00008  -1.07211
    D8        3.11910   0.00006  -0.00031  -0.00139  -0.00169   3.11741
    D9        1.07816   0.00008   0.00008  -0.00071  -0.00063   1.07752
   D10       -1.46820   0.00006   0.00089   0.00133   0.00222  -1.46598
   D11        1.56358  -0.00006   0.00007  -0.00262  -0.00255   1.56103
   D12        0.63257   0.00008   0.00075   0.00292   0.00368   0.63625
   D13       -2.61883  -0.00004  -0.00006  -0.00103  -0.00109  -2.61992
   D14        2.67058   0.00018   0.00036   0.00324   0.00361   2.67419
   D15       -0.58082   0.00006  -0.00045  -0.00071  -0.00116  -0.58199
   D16        3.03218  -0.00010  -0.00124  -0.00016  -0.00141   3.03077
   D17       -0.15706  -0.00005   0.00064  -0.00228  -0.00163  -0.15869
   D18       -0.01519  -0.00002  -0.00052   0.00316   0.00264  -0.01255
   D19        3.07876   0.00003   0.00136   0.00105   0.00241   3.08117
   D20       -3.05231   0.00021   0.00018   0.00216   0.00234  -3.04997
   D21        0.11215   0.00007   0.00027   0.00223   0.00250   0.11465
   D22        0.00271   0.00015  -0.00048  -0.00081  -0.00128   0.00143
   D23       -3.11601   0.00002  -0.00038  -0.00074  -0.00112  -3.11713
   D24        0.02234  -0.00013   0.00134  -0.00444  -0.00309   0.01925
   D25       -2.99594   0.00006   0.00088   0.00107   0.00197  -2.99397
   D26       -3.07484  -0.00016  -0.00041  -0.00242  -0.00283  -3.07767
   D27        0.19006   0.00003  -0.00088   0.00309   0.00222   0.19229
   D28        0.01134  -0.00023   0.00135  -0.00196  -0.00061   0.01073
   D29       -3.10594  -0.00010  -0.00008  -0.00031  -0.00039  -3.10633
   D30        3.12999  -0.00011   0.00126  -0.00206  -0.00079   3.12920
   D31        0.01271   0.00003  -0.00017  -0.00041  -0.00057   0.01214
   D32       -0.02044   0.00023  -0.00164   0.00391   0.00226  -0.01818
   D33        2.97509  -0.00001  -0.00107  -0.00209  -0.00316   2.97193
   D34        3.09609   0.00009  -0.00018   0.00224   0.00205   3.09815
   D35       -0.19156  -0.00014   0.00039  -0.00376  -0.00337  -0.19493
   D36        1.46843  -0.00026   0.00198   0.00478   0.00676   1.47519
   D37       -2.95619  -0.00013   0.00191   0.00754   0.00944  -2.94675
   D38       -0.48747   0.00009   0.00143   0.00853   0.00997  -0.47750
   D39       -1.51222   0.00008   0.00133   0.01191   0.01324  -1.49897
   D40        0.34634   0.00021   0.00125   0.01467   0.01593   0.36227
   D41        2.81507   0.00043   0.00078   0.01566   0.01645   2.83152
   D42        1.03212   0.00041   0.01386   0.11108   0.12494   1.15707
   D43       -3.13529  -0.00020   0.01485   0.10302   0.11786  -3.01743
   D44       -1.10145   0.00038   0.01326   0.11076   0.12401  -0.97744
   D45       -1.05915   0.00026   0.01360   0.10824   0.12185  -0.93731
   D46        1.05662  -0.00035   0.01459   0.10018   0.11477   1.17139
   D47        3.09045   0.00023   0.01300   0.10792   0.12092  -3.07181
   D48        3.12891   0.00041   0.01398   0.11145   0.12543  -3.02885
   D49       -1.03851  -0.00020   0.01497   0.10339   0.11835  -0.92016
   D50        0.99533   0.00038   0.01338   0.11112   0.12450   1.11983
   D51       -1.13205  -0.00032   0.00432  -0.00710  -0.00279  -1.13484
   D52        0.98821  -0.00016   0.00563  -0.00462   0.00101   0.98923
   D53        3.05977  -0.00015   0.00472  -0.00279   0.00193   3.06169
   D54        3.02885  -0.00019   0.00400  -0.00307   0.00093   3.02977
   D55       -1.13407  -0.00003   0.00532  -0.00059   0.00473  -1.12934
   D56        0.93748  -0.00002   0.00441   0.00124   0.00565   0.94313
   D57        1.01384  -0.00013   0.00503  -0.00559  -0.00056   1.01329
   D58        3.13411   0.00003   0.00635  -0.00310   0.00325   3.13736
   D59       -1.07752   0.00004   0.00544  -0.00128   0.00416  -1.07336
   D60       -1.08219  -0.00019   0.00473   0.03154   0.03625  -1.04594
   D61        2.03707   0.00020   0.00321   0.02882   0.03204   2.06911
   D62        3.05839  -0.00020   0.00324   0.02919   0.03242   3.09081
   D63       -0.10553   0.00020   0.00172   0.02647   0.02820  -0.07733
   D64        1.01869  -0.00032   0.00473   0.02761   0.03232   1.05101
   D65       -2.14523   0.00008   0.00321   0.02489   0.02811  -2.11713
   D66       -3.11076   0.00048  -0.00030   0.00716   0.00685  -3.10391
   D67        0.05345   0.00008   0.00124   0.00992   0.01112   0.06457
   D68        3.08288  -0.00051   0.00054   0.00314   0.00370   3.08658
   D69       -0.08202  -0.00010  -0.00105   0.00026  -0.00075  -0.08277
   D70       -0.38757  -0.00015   0.00081  -0.02987  -0.02919  -0.41676
   D71        0.35144  -0.00028  -0.00124  -0.02136  -0.02255   0.32889
   D72       -1.06805  -0.00011   0.00018   0.00755   0.00774  -1.06031
   D73        1.02278   0.00009   0.00022   0.00988   0.01010   1.03288
   D74        3.06180   0.00011  -0.00043   0.01079   0.01036   3.07216
   D75        3.12496  -0.00006   0.00001   0.00815   0.00817   3.13313
   D76       -1.06740   0.00014   0.00005   0.01048   0.01053  -1.05687
   D77        0.97162   0.00016  -0.00059   0.01140   0.01079   0.98242
   D78        1.03211   0.00003  -0.00011   0.00935   0.00925   1.04136
   D79        3.12293   0.00023  -0.00007   0.01168   0.01161   3.13454
   D80       -1.12123   0.00025  -0.00072   0.01259   0.01188  -1.10936
   D81        1.71241   0.00012  -0.00036   0.00341   0.00304   1.71544
   D82       -1.32620   0.00019   0.00045   0.00733   0.00777  -1.31842
   D83       -0.39264   0.00016  -0.00051   0.00347   0.00296  -0.38968
   D84        2.85194   0.00022   0.00030   0.00739   0.00770   2.85964
   D85       -2.42377  -0.00027   0.00030  -0.00130  -0.00100  -2.42477
   D86        0.82081  -0.00020   0.00111   0.00263   0.00374   0.82455
   D87       -3.03991   0.00016   0.00048   0.00574   0.00623  -3.03368
   D88        0.16796   0.00002  -0.00019   0.00015  -0.00005   0.16791
   D89        0.01232   0.00009  -0.00024   0.00236   0.00212   0.01444
   D90       -3.06300  -0.00004  -0.00091  -0.00323  -0.00415  -3.06715
   D91        3.05784  -0.00013  -0.00035  -0.00435  -0.00471   3.05313
   D92       -0.10496  -0.00008  -0.00050  -0.00425  -0.00474  -0.10970
   D93       -0.00381  -0.00010   0.00027  -0.00132  -0.00105  -0.00486
   D94        3.11658  -0.00005   0.00012  -0.00121  -0.00109   3.11550
   D95       -0.01647  -0.00006   0.00013  -0.00258  -0.00245  -0.01892
   D96        3.02465   0.00003   0.00020   0.00011   0.00031   3.02495
   D97        3.06406   0.00008   0.00074   0.00264   0.00338   3.06744
   D98       -0.17800   0.00016   0.00081   0.00533   0.00613  -0.17187
   D99       -0.00651   0.00007  -0.00020  -0.00026  -0.00046  -0.00697
   D100       3.11485  -0.00002  -0.00017  -0.00150  -0.00167   3.11318
   D101      -3.12683   0.00002  -0.00006  -0.00036  -0.00041  -3.12725
   D102      -0.00548  -0.00007  -0.00003  -0.00160  -0.00163  -0.00710
   D103       0.01394  -0.00001   0.00004   0.00171   0.00176   0.01569
   D104      -3.01822  -0.00006  -0.00009  -0.00106  -0.00115  -3.01937
   D105      -3.10690   0.00009   0.00002   0.00299   0.00301  -3.10389
   D106       0.14413   0.00003  -0.00012   0.00021   0.00010   0.14423
   D107      -1.33138   0.00005   0.00050   0.00822   0.00873  -1.32264
   D108       3.06074   0.00009   0.00047   0.00729   0.00776   3.06850
   D109       0.62230  -0.00003   0.00057   0.00925   0.00981   0.63211
   D110       1.68501   0.00015   0.00062   0.01153   0.01215   1.69716
   D111      -0.20606   0.00019   0.00059   0.01059   0.01118  -0.19489
   D112      -2.64451   0.00007   0.00069   0.01255   0.01323  -2.63128
   D113      -1.06019  -0.00025  -0.00307  -0.03493  -0.03800  -1.09819
   D114       3.08727   0.00023  -0.00462  -0.02772  -0.03233   3.05495
   D115       1.06336  -0.00019  -0.00343  -0.03288  -0.03632   1.02704
   D116       1.05888  -0.00016  -0.00304  -0.03301  -0.03605   1.02283
   D117      -1.07684   0.00032  -0.00459  -0.02580  -0.03038  -1.10723
   D118      -3.10076  -0.00010  -0.00340  -0.03097  -0.03437  -3.13513
   D119       3.13467  -0.00003  -0.00357  -0.03153  -0.03510   3.09957
   D120       0.99895   0.00044  -0.00512  -0.02431  -0.02943   0.96952
   D121      -1.02497   0.00003  -0.00393  -0.02948  -0.03342  -1.05839
   D122      -0.17348   0.00029   0.00254   0.02848   0.03101  -0.14247
   D123       2.95558   0.00039   0.00172   0.02960   0.03131   2.98689
   D124       1.95414   0.00015   0.00379   0.02423   0.02803   1.98217
   D125      -1.19998   0.00025   0.00297   0.02534   0.02833  -1.17166
   D126      -2.29178  -0.00016   0.00318   0.02367   0.02685  -2.26493
   D127       0.83729  -0.00006   0.00236   0.02479   0.02715   0.86444
   D128       3.12883  -0.00012   0.00008  -0.00475  -0.00468   3.12415
   D129       0.00869  -0.00013  -0.00025  -0.00488  -0.00513   0.00357
   D130      -0.00216  -0.00020   0.00077  -0.00569  -0.00493  -0.00708
   D131      -3.12229  -0.00021   0.00045  -0.00582  -0.00538  -3.12767
   D132      -3.13147   0.00016  -0.00035   0.00526   0.00491  -3.12656
   D133       0.01173   0.00003   0.00051   0.00257   0.00307   0.01480
   D134       0.00029   0.00024  -0.00099   0.00612   0.00513   0.00542
   D135      -3.13970   0.00011  -0.00013   0.00343   0.00329  -3.13640
   D136       0.00327   0.00009  -0.00028   0.00323   0.00295   0.00622
   D137      -3.04669  -0.00009  -0.00140  -0.00817  -0.00958  -3.05627
   D138       3.12505   0.00010   0.00004   0.00332   0.00336   3.12841
   D139       0.07509  -0.00008  -0.00109  -0.00807  -0.00917   0.06592
   D140       0.00177  -0.00019   0.00086  -0.00440  -0.00354  -0.00177
   D141      -3.14098  -0.00011   0.00072  -0.00237  -0.00166   3.14055
   D142      -3.14142  -0.00006   0.00001  -0.00172  -0.00171   3.14006
   D143      -0.00098   0.00002  -0.00013   0.00031   0.00017  -0.00081
   D144      -0.00303   0.00006  -0.00036   0.00076   0.00040  -0.00264
   D145       3.01852   0.00029   0.00113   0.01580   0.01691   3.03543
   D146       3.13974  -0.00002  -0.00021  -0.00132  -0.00152   3.13821
   D147      -0.12190   0.00021   0.00128   0.01372   0.01499  -0.10690
   D148      -1.01376   0.00012  -0.00040   0.00012  -0.00027  -1.01403
   D149       1.01307   0.00021  -0.00020   0.00035   0.00015   1.01322
   D150       3.11243  -0.00004   0.00024  -0.00417  -0.00393   3.10850
   D151       2.25622  -0.00010  -0.00199  -0.01583  -0.01782   2.23840
   D152      -2.00014  -0.00001  -0.00179  -0.01560  -0.01740  -2.01754
   D153       0.09922  -0.00025  -0.00136  -0.02012  -0.02148   0.07774
   D154      -0.24235  -0.00071  -0.00192  -0.01922  -0.02114  -0.26349
   D155       1.79454  -0.00065  -0.00174  -0.01819  -0.01997   1.77457
   D156      -2.30461  -0.00068  -0.00228  -0.01805  -0.02031  -2.32491
   D157      -0.26772  -0.00062  -0.00210  -0.01702  -0.01913  -0.28685
   D158       1.90736  -0.00063  -0.00246  -0.01615  -0.01859   1.88876
   D159      -2.33894  -0.00057  -0.00228  -0.01512  -0.01742  -2.35636
   D160       1.79410  -0.00023   0.00221   0.01112   0.01332   1.80742
   D161      -0.41392   0.00061   0.00230   0.01826   0.02055  -0.39337
   D162      -1.67528  -0.00031  -0.00181   0.01333   0.01148  -1.66380
   D163       0.57626   0.00022  -0.00233   0.01687   0.01445   0.59072
         Item               Value     Threshold  Converged?
 Maximum Force            0.003465     0.000450     NO 
 RMS     Force            0.000433     0.000300     NO 
 Maximum Displacement     0.225533     0.001800     NO 
 RMS     Displacement     0.030078     0.001200     NO 
 Predicted change in Energy=-2.830220D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.085627   -2.850060    2.898453
      2          6           0       -2.440590   -3.764755    1.822569
      3          6           0       -1.212355   -3.136095    1.232095
      4          6           0       -1.077519   -2.217972    0.205680
      5          7           0        0.081085   -3.301657    1.748589
      6          6           0        0.945808   -2.504106    1.047849
      7          7           0        0.267837   -1.819238    0.109313
      8          6           0       -4.613134    0.049915    0.959455
      9          6           0       -5.070296    0.893036   -0.252630
     10          6           0       -4.891870    0.174744   -1.618690
     11          6           0       -3.433937   -0.090454   -1.972398
     12          8           0       -2.631666    0.957933   -2.076646
     13          8           0       -3.004064   -1.296563   -2.131752
     14          6           0       -1.801626    4.025852    2.764218
     15          6           0       -1.537199    4.328347    1.265917
     16          6           0       -0.534311    3.377972    0.682301
     17          6           0       -0.692348    2.227036   -0.069329
     18          7           0        0.843127    3.466409    0.935358
     19          6           0        1.470352    2.398333    0.356037
     20          7           0        0.562279    1.615901   -0.254084
     21          6           0        5.497040    0.165556    2.289234
     22          6           0        6.019577   -0.150389    0.868376
     23          6           0        4.899106   -0.260614   -0.130725
     24          6           0        3.529232   -0.273946    0.054865
     25          7           0        5.068050   -0.362823   -1.520755
     26          6           0        3.835391   -0.426019   -2.120623
     27          7           0        2.875535   -0.371934   -1.186344
     28         30           0        0.798386   -0.249912   -1.151345
     29          1           0       -3.990495   -3.319577    3.302145
     30          1           0       -3.364037   -1.884047    2.469068
     31          1           0       -2.397906   -2.670662    3.735041
     32          1           0       -3.161710   -3.941876    1.017490
     33          1           0       -2.203946   -4.746038    2.256110
     34          1           0       -1.839423   -1.862370   -0.476288
     35          1           0        0.334725   -3.927140    2.503459
     36          1           0        2.007950   -2.466762    1.223717
     37          1           0       -3.526668   -0.113099    0.938587
     38          1           0       -5.104477   -0.932050    0.957116
     39          1           0       -4.864293    0.552134    1.903208
     40          1           0       -6.133020    1.144771   -0.135517
     41          1           0       -4.520584    1.843669   -0.280355
     42          1           0       -5.425625   -0.781502   -1.623216
     43          1           0       -5.315434    0.809681   -2.407640
     44          1           0       -2.202601    3.013501    2.889599
     45          1           0       -2.529700    4.735500    3.173970
     46          1           0       -0.884045    4.104711    3.362174
     47          1           0       -2.471446    4.232899    0.702746
     48          1           0       -1.203324    5.368143    1.146380
     49          1           0       -1.593507    1.833855   -0.522261
     50          1           0        1.298439    4.211961    1.447055
     51          1           0        2.535035    2.238499    0.378519
     52          1           0        4.993062    1.139051    2.320781
     53          1           0        4.798216   -0.604156    2.639643
     54          1           0        6.332557    0.196179    2.996251
     55          1           0        6.594299   -1.087186    0.891212
     56          1           0        6.720089    0.636215    0.553650
     57          1           0        2.981362   -0.202865    0.979440
     58          1           0        5.956784   -0.386262   -2.007116
     59          1           0        3.680475   -0.507491   -3.184782
     60          8           0       -0.569742   -0.276409   -2.543919
     61          1           0       -1.163114   -1.071717   -2.656758
     62          1           0       -1.365005    0.476800   -2.454996
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1695436      0.0987408      0.0853073
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3036.6146138926 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20128 LenP2D=   75898.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000203    0.000221   -0.000982 Ang=  -0.12 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45898139     A.U. after   11 cycles
            NFock= 11  Conv=0.42D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20128 LenP2D=   75898.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016225   -0.000084210   -0.000017026
      3        6          -0.000329282    0.000085264    0.000093150
      4        6          -0.000312822    0.000160782   -0.000541434
      5        7           0.000019495   -0.000373241   -0.000067464
      6        6           0.000074346    0.000744174    0.000470696
      7        7           0.000093680   -0.000309351   -0.000480803
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000107617   -0.000320308   -0.000824725
     10        6           0.000249855    0.000842293    0.000519794
     11        6           0.000281344   -0.001786318    0.001579669
     12        8           0.000980528    0.000560429   -0.001096249
     13        8          -0.001013397    0.000983943    0.000182030
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000142839   -0.000198415   -0.000192386
     16        6          -0.000239409    0.000084911   -0.000201551
     17        6          -0.000335285   -0.000097729    0.000242887
     18        7           0.000224038    0.000358360    0.000182101
     19        6           0.000186480   -0.000223660    0.000116499
     20        7           0.000369094   -0.000148813   -0.000287568
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000268802    0.000109734   -0.000162041
     23        6           0.000332248   -0.000142347    0.000366775
     24        6          -0.000052816    0.000428511    0.000073041
     25        7           0.000254227   -0.000124680    0.000122983
     26        6          -0.000267286   -0.000493896   -0.000239212
     27        7          -0.000173635    0.000186402   -0.000148518
     28       30          -0.000136414    0.000313651   -0.000053675
     29        1          -0.000072960    0.000006104    0.000056667
     30        1           0.000037197   -0.000086188    0.000030199
     31        1           0.000029307    0.000030494    0.000057816
     32        1          -0.000149997   -0.000039870   -0.000111296
     33        1           0.000098544   -0.000055613    0.000067056
     34        1           0.000056905    0.000111737    0.000220050
     35        1          -0.000002088   -0.000116430   -0.000009993
     36        1           0.000004600   -0.000016265   -0.000033960
     37        1           0.000033798   -0.000186795    0.000032810
     38        1          -0.000203936   -0.000026276    0.000071831
     39        1           0.000270048    0.000041503    0.000043757
     40        1          -0.000374490   -0.000249006   -0.000169654
     41        1           0.000115057   -0.000054218    0.000008969
     42        1           0.000025624   -0.000081484    0.000010294
     43        1          -0.000234063    0.000152412   -0.000319945
     44        1          -0.000014681   -0.000086937    0.000057414
     45        1          -0.000096808   -0.000080605    0.000050501
     46        1          -0.000044763    0.000209326    0.000022255
     47        1          -0.000028075    0.000121502   -0.000050548
     48        1           0.000249130    0.000165633    0.000012482
     49        1           0.000121662    0.000063027   -0.000024332
     50        1           0.000018033    0.000105186   -0.000016132
     51        1           0.000080442    0.000016691   -0.000051146
     52        1          -0.000219452   -0.000032583    0.000129989
     53        1           0.000135112    0.000033749    0.000029104
     54        1           0.000003355    0.000329584    0.000052394
     55        1          -0.000020151   -0.000281378   -0.000184171
     56        1           0.000158351    0.000071619    0.000026033
     57        1           0.000017326    0.000040061    0.000035583
     58        1           0.000066491   -0.000003550   -0.000025529
     59        1          -0.000013528    0.000154854   -0.000047365
     60        8          -0.000733338   -0.000364819   -0.000042277
     61        1           0.002724822    0.000031990   -0.001601612
     62        1          -0.002217275   -0.000373548    0.001609585
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002724822 RMS     0.000438453

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001237258 RMS     0.000229912
 Search for a local minimum.
 Step number   7 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -2.92D-04 DEPred=-2.83D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 4.08D-01 DXNew= 1.2000D+00 1.2227D+00
 Trust test= 1.03D+00 RLast= 4.08D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00174   0.00198   0.00230   0.00232   0.00364
     Eigenvalues ---    0.00425   0.00565   0.00690   0.00824   0.00849
     Eigenvalues ---    0.00936   0.01118   0.01306   0.01376   0.01428
     Eigenvalues ---    0.01439   0.01479   0.01599   0.01679   0.01757
     Eigenvalues ---    0.01847   0.01857   0.01894   0.01907   0.01914
     Eigenvalues ---    0.01954   0.02024   0.02050   0.02164   0.02177
     Eigenvalues ---    0.02289   0.02292   0.02304   0.02862   0.03372
     Eigenvalues ---    0.03576   0.03950   0.04119   0.04204   0.04596
     Eigenvalues ---    0.04646   0.04776   0.04938   0.05274   0.05335
     Eigenvalues ---    0.05349   0.05383   0.05412   0.05427   0.05458
     Eigenvalues ---    0.05487   0.05502   0.05512   0.05533   0.05561
     Eigenvalues ---    0.05647   0.06865   0.08246   0.08447   0.09198
     Eigenvalues ---    0.09212   0.09270   0.09371   0.09760   0.10952
     Eigenvalues ---    0.11502   0.12264   0.12290   0.12496   0.12753
     Eigenvalues ---    0.12814   0.12966   0.13121   0.13767   0.14498
     Eigenvalues ---    0.15631   0.15947   0.15963   0.15966   0.15982
     Eigenvalues ---    0.15991   0.15993   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16014
     Eigenvalues ---    0.16175   0.16222   0.16426   0.18972   0.20655
     Eigenvalues ---    0.21528   0.21687   0.21983   0.22171   0.22672
     Eigenvalues ---    0.22782   0.22834   0.22982   0.23446   0.23537
     Eigenvalues ---    0.23759   0.24540   0.24741   0.24874   0.25140
     Eigenvalues ---    0.26286   0.26843   0.26937   0.27422   0.28179
     Eigenvalues ---    0.29692   0.31772   0.32031   0.32170   0.33489
     Eigenvalues ---    0.33835   0.33856   0.33902   0.33924   0.33941
     Eigenvalues ---    0.33971   0.33977   0.34013   0.34036   0.34049
     Eigenvalues ---    0.34111   0.34148   0.34186   0.34247   0.34262
     Eigenvalues ---    0.34285   0.34296   0.34325   0.34351   0.34358
     Eigenvalues ---    0.34398   0.34568   0.35607   0.35691   0.36207
     Eigenvalues ---    0.36333   0.36401   0.36411   0.39110   0.39424
     Eigenvalues ---    0.39773   0.42839   0.42867   0.43087   0.44916
     Eigenvalues ---    0.45267   0.45455   0.45477   0.45578   0.45623
     Eigenvalues ---    0.45664   0.49577   0.50019   0.50113   0.54138
     Eigenvalues ---    0.54411   0.55318   0.58622   0.656501000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-6.83583684D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00500    0.00522   -0.01022
 Iteration  1 RMS(Cart)=  0.04265359 RMS(Int)=  0.00066711
 Iteration  2 RMS(Cart)=  0.00104705 RMS(Int)=  0.00002325
 Iteration  3 RMS(Cart)=  0.00000056 RMS(Int)=  0.00002324
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00013   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00015   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390  -0.00006   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00004   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652  -0.00025   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00002   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00000   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00010   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00028   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00009   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747   0.00040   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00007   0.00000   0.00000   0.00000   4.33661
    R1        2.93381   0.00015  -0.00004   0.00150   0.00144   2.93524
    R2        2.07199   0.00008  -0.00002   0.00041   0.00040   2.07239
    R3        2.06583  -0.00010   0.00002  -0.00035  -0.00035   2.06548
    R4        2.07442   0.00007  -0.00002   0.00014   0.00014   2.07456
    R5        2.83612   0.00001  -0.00005   0.00098   0.00092   2.83704
    R6        2.06969   0.00019  -0.00003   0.00093   0.00091   2.07060
    R7        2.07601   0.00010  -0.00001   0.00052   0.00051   2.07652
    R8        2.61484   0.00034  -0.00003   0.00157   0.00151   2.61634
    R9        2.65045   0.00015  -0.00004  -0.00040  -0.00042   2.65002
   R10        2.65791   0.00032  -0.00001   0.00179   0.00176   2.65968
   R11        2.04583  -0.00014   0.00003  -0.00108  -0.00105   2.04477
   R12        2.58753   0.00019  -0.00004   0.00112   0.00109   2.58862
   R13        1.91357   0.00006  -0.00001   0.00014   0.00013   1.91370
   R14        2.54204  -0.00001  -0.00003  -0.00041  -0.00044   2.54160
   R15        2.03571   0.00000   0.00000  -0.00005  -0.00005   2.03566
   R16        3.93387  -0.00021  -0.00003   0.00050   0.00045   3.93432
   R17        2.92083   0.00013  -0.00004   0.00104   0.00107   2.92190
   R18        2.07648   0.00006   0.00004   0.00144   0.00147   2.07795
   R19        2.07498   0.00011   0.00000   0.00041   0.00041   2.07540
   R20        2.07524  -0.00001  -0.00001  -0.00018  -0.00022   2.07502
   R21        2.93602  -0.00097   0.00004  -0.00879  -0.00872   2.92730
   R22        2.07566   0.00029  -0.00004   0.00147   0.00144   2.07710
   R23        2.07582   0.00001  -0.00001   0.00037   0.00035   2.07618
   R24        2.87897  -0.00011   0.00006  -0.00180  -0.00175   2.87722
   R25        2.06951   0.00006  -0.00003   0.00019   0.00015   2.06966
   R26        2.07439   0.00041   0.00000   0.00243   0.00243   2.07682
   R27        2.50246   0.00035   0.00002   0.00065   0.00067   2.50312
   R28        2.43832  -0.00078  -0.00002  -0.00197  -0.00197   2.43635
   R29        2.65846  -0.00124  -0.00012  -0.01291  -0.01305   2.64541
   R30        3.64246   0.00104   0.00059   0.03032   0.03093   3.67339
   R31        2.93141   0.00043   0.00003   0.00033   0.00033   2.93174
   R32        2.07126   0.00009  -0.00002   0.00048   0.00045   2.07171
   R33        2.07146   0.00003  -0.00001  -0.00008  -0.00009   2.07137
   R34        2.07502  -0.00001  -0.00001   0.00018   0.00019   2.07522
   R35        2.83434   0.00014  -0.00002   0.00000  -0.00003   2.83431
   R36        2.06931   0.00004  -0.00001   0.00057   0.00056   2.06986
   R37        2.07607   0.00023  -0.00003   0.00096   0.00092   2.07699
   R38        2.61478   0.00017  -0.00003   0.00068   0.00063   2.61541
   R39        2.65181   0.00034  -0.00004   0.00098   0.00096   2.65277
   R40        2.66023   0.00028   0.00001   0.00159   0.00158   2.66181
   R41        2.04565  -0.00011   0.00002  -0.00026  -0.00024   2.04540
   R42        2.58403   0.00039  -0.00004   0.00085   0.00082   2.58485
   R43        1.91319   0.00008  -0.00001   0.00013   0.00012   1.91332
   R44        2.54169   0.00031  -0.00003   0.00043   0.00040   2.54209
   R45        2.03495   0.00008  -0.00001   0.00029   0.00028   2.03523
   R46        3.93775   0.00019   0.00009   0.00335   0.00342   3.94116
   R47        2.92249   0.00024  -0.00001   0.00297   0.00297   2.92545
   R48        2.07240   0.00008  -0.00003  -0.00039  -0.00042   2.07199
   R49        2.07319  -0.00010   0.00000  -0.00002  -0.00002   2.07317
   R50        2.06914   0.00005  -0.00001  -0.00011  -0.00013   2.06902
   R51        2.84453  -0.00013   0.00002  -0.00230  -0.00226   2.84227
   R52        2.07734   0.00023  -0.00003   0.00049   0.00046   2.07780
   R53        2.07742   0.00014  -0.00001   0.00139   0.00137   2.07880
   R54        2.61246   0.00017  -0.00003   0.00103   0.00101   2.61347
   R55        2.65315   0.00015  -0.00001   0.00032   0.00030   2.65344
   R56        2.65742   0.00034  -0.00004   0.00081   0.00079   2.65821
   R57        2.03534   0.00002  -0.00001   0.00031   0.00030   2.03564
   R58        2.59332   0.00040  -0.00004   0.00098   0.00094   2.59426
   R59        1.91502   0.00007  -0.00001   0.00024   0.00023   1.91525
   R60        2.53331   0.00008  -0.00003   0.00041   0.00039   2.53370
   R61        2.03799   0.00004  -0.00001   0.00008   0.00008   2.03807
   R62        3.93256   0.00005   0.00004   0.00277   0.00281   3.93538
   R63        3.68944  -0.00005  -0.00018  -0.00396  -0.00417   3.68527
   R64        1.88721  -0.00107   0.00001  -0.00427  -0.00427   1.88294
   R65        2.07670   0.00059   0.00001   0.00248   0.00247   2.07917
    A1        1.92382   0.00007  -0.00001   0.00213   0.00212   1.92594
    A2        1.93291  -0.00004  -0.00001  -0.00182  -0.00181   1.93109
    A3        1.94349   0.00002  -0.00002   0.00043   0.00040   1.94389
    A4        1.88898  -0.00002   0.00001  -0.00039  -0.00038   1.88860
    A5        1.88222  -0.00004   0.00001  -0.00017  -0.00019   1.88203
    A6        1.89071  -0.00001   0.00003  -0.00019  -0.00016   1.89055
    A7        1.94538  -0.00033  -0.00006  -0.00082  -0.00090   1.94448
    A8        1.90829   0.00013   0.00001   0.00149   0.00148   1.90978
    A9        1.92014   0.00004   0.00006  -0.00091  -0.00083   1.91931
   A10        1.89375   0.00015   0.00003   0.00248   0.00251   1.89626
   A11        1.93172   0.00005   0.00004  -0.00083  -0.00078   1.93093
   A12        1.86237  -0.00002  -0.00008  -0.00134  -0.00142   1.86096
   A13        2.27776   0.00044  -0.00001   0.00292   0.00286   2.28062
   A14        2.16564  -0.00045  -0.00002  -0.00236  -0.00234   2.16330
   A15        1.83550   0.00001   0.00003  -0.00080  -0.00077   1.83473
   A16        1.90936  -0.00017  -0.00005   0.00067   0.00064   1.91000
   A17        2.23527   0.00008   0.00004  -0.00051  -0.00049   2.23477
   A18        2.13755   0.00009   0.00002   0.00012   0.00013   2.13768
   A19        1.90200   0.00006   0.00000   0.00047   0.00047   1.90247
   A20        2.18760  -0.00006   0.00001  -0.00080  -0.00079   2.18681
   A21        2.19334   0.00000  -0.00001   0.00038   0.00037   2.19371
   A22        1.91274  -0.00004  -0.00002   0.00076   0.00072   1.91346
   A23        2.16435   0.00004  -0.00001  -0.00030  -0.00030   2.16405
   A24        2.20580   0.00000   0.00003  -0.00057  -0.00054   2.20526
   A25        1.86497   0.00015   0.00003  -0.00102  -0.00098   1.86399
   A26        2.09323  -0.00016   0.00001   0.00061   0.00053   2.09375
   A27        2.31567  -0.00001  -0.00003  -0.00045  -0.00042   2.31525
   A28        1.93743   0.00016   0.00006   0.00582   0.00587   1.94330
   A29        1.93243  -0.00009  -0.00005  -0.00283  -0.00289   1.92953
   A30        1.93566   0.00012   0.00000   0.00017   0.00016   1.93582
   A31        1.88571  -0.00003   0.00003  -0.00023  -0.00020   1.88551
   A32        1.88630  -0.00016  -0.00002  -0.00213  -0.00213   1.88417
   A33        1.88438  -0.00001  -0.00003  -0.00097  -0.00098   1.88340
   A34        1.98597   0.00030   0.00006   0.00284   0.00296   1.98892
   A35        1.90453  -0.00003  -0.00005   0.00068   0.00062   1.90515
   A36        1.92180  -0.00010   0.00004   0.00111   0.00114   1.92294
   A37        1.88685  -0.00016   0.00007  -0.00384  -0.00379   1.88306
   A38        1.89698  -0.00018   0.00000  -0.00335  -0.00337   1.89362
   A39        1.86349   0.00017  -0.00014   0.00249   0.00235   1.86584
   A40        1.97633   0.00005   0.00014   0.00110   0.00123   1.97756
   A41        1.92981   0.00006   0.00008   0.00285   0.00293   1.93274
   A42        1.89674  -0.00005  -0.00002  -0.00116  -0.00119   1.89555
   A43        1.88963  -0.00007   0.00003   0.00122   0.00124   1.89087
   A44        1.87872   0.00002  -0.00012  -0.00348  -0.00359   1.87512
   A45        1.89022  -0.00002  -0.00012  -0.00078  -0.00090   1.88933
   A46        2.04905  -0.00047   0.00001  -0.00337  -0.00339   2.04566
   A47        2.10622   0.00048  -0.00001   0.00227   0.00224   2.10846
   A48        2.12759   0.00000   0.00000   0.00146   0.00141   2.12900
   A49        1.87119  -0.00047   0.00007   0.00212   0.00212   1.87331
   A50        1.81604   0.00027  -0.00003  -0.00364  -0.00367   1.81237
   A51        1.93153   0.00007   0.00000   0.00016   0.00018   1.93171
   A52        1.92626   0.00008   0.00002  -0.00098  -0.00095   1.92531
   A53        1.94930  -0.00004  -0.00001  -0.00070  -0.00071   1.94859
   A54        1.88830  -0.00009   0.00000  -0.00007  -0.00007   1.88824
   A55        1.88572   0.00003  -0.00002   0.00235   0.00233   1.88804
   A56        1.88071  -0.00006   0.00000  -0.00071  -0.00072   1.87999
   A57        1.94577   0.00020  -0.00001  -0.00093  -0.00095   1.94483
   A58        1.91168  -0.00002   0.00002   0.00123   0.00123   1.91291
   A59        1.91927  -0.00005   0.00004  -0.00133  -0.00128   1.91799
   A60        1.89138  -0.00007   0.00001   0.00260   0.00262   1.89400
   A61        1.93282  -0.00010   0.00004  -0.00067  -0.00063   1.93219
   A62        1.86066   0.00004  -0.00009  -0.00080  -0.00090   1.85977
   A63        2.29435  -0.00007   0.00002   0.00041   0.00039   2.29474
   A64        2.14866   0.00005  -0.00004  -0.00100  -0.00101   2.14765
   A65        1.83640   0.00002   0.00001   0.00008   0.00009   1.83649
   A66        1.90774   0.00010  -0.00002  -0.00007  -0.00007   1.90767
   A67        2.24526  -0.00002   0.00000   0.00037   0.00036   2.24562
   A68        2.12862  -0.00008   0.00002  -0.00012  -0.00011   2.12851
   A69        1.90141  -0.00009   0.00000  -0.00010  -0.00011   1.90130
   A70        2.18830   0.00002   0.00001  -0.00024  -0.00023   2.18806
   A71        2.19327   0.00007  -0.00001   0.00033   0.00032   2.19359
   A72        1.91440   0.00006   0.00001   0.00029   0.00029   1.91469
   A73        2.16591  -0.00002  -0.00003  -0.00058  -0.00061   2.16530
   A74        2.20265  -0.00003   0.00002   0.00020   0.00021   2.20287
   A75        1.86464  -0.00008  -0.00001  -0.00016  -0.00017   1.86448
   A76        2.14864   0.00014   0.00005   0.00076   0.00074   2.14938
   A77        2.26492  -0.00006  -0.00004  -0.00063  -0.00061   2.26431
   A78        1.94234   0.00019   0.00001   0.00192   0.00192   1.94426
   A79        1.94479  -0.00002  -0.00002   0.00233   0.00231   1.94710
   A80        1.91892   0.00012  -0.00001   0.00004   0.00003   1.91895
   A81        1.89745  -0.00012   0.00001  -0.00204  -0.00204   1.89542
   A82        1.88312  -0.00018   0.00004  -0.00247  -0.00242   1.88070
   A83        1.87491   0.00000  -0.00004   0.00000  -0.00003   1.87487
   A84        1.95332   0.00024   0.00007   0.00240   0.00249   1.95581
   A85        1.90886  -0.00006   0.00004   0.00082   0.00085   1.90971
   A86        1.90938   0.00002  -0.00007   0.00319   0.00311   1.91249
   A87        1.91830  -0.00013   0.00008  -0.00370  -0.00363   1.91467
   A88        1.91421  -0.00011  -0.00003  -0.00115  -0.00119   1.91302
   A89        1.85727   0.00004  -0.00009  -0.00174  -0.00184   1.85543
   A90        2.27733   0.00021   0.00000   0.00138   0.00140   2.27873
   A91        2.18084  -0.00012   0.00001  -0.00160  -0.00160   2.17924
   A92        1.82497  -0.00008  -0.00001   0.00018   0.00016   1.82513
   A93        1.92070   0.00009   0.00000   0.00002   0.00002   1.92072
   A94        2.23782  -0.00008   0.00004   0.00040   0.00043   2.23825
   A95        2.12448  -0.00001  -0.00005  -0.00028  -0.00034   2.12414
   A96        1.90502   0.00008   0.00001  -0.00033  -0.00032   1.90471
   A97        2.19245  -0.00005   0.00001   0.00009   0.00009   2.19255
   A98        2.18571  -0.00003  -0.00002   0.00024   0.00022   2.18593
   A99        1.91414  -0.00005  -0.00001   0.00047   0.00047   1.91461
   A100       2.16981   0.00003  -0.00001  -0.00057  -0.00059   2.16922
   A101       2.19924   0.00002   0.00002   0.00011   0.00012   2.19936
   A102       1.85992  -0.00003   0.00001  -0.00030  -0.00031   1.85960
   A103       2.03203  -0.00004   0.00002   0.00154   0.00152   2.03356
   A104       2.38731   0.00008   0.00000   0.00001  -0.00005   2.38726
   A105       1.96641  -0.00003   0.00003   0.00063   0.00070   1.96710
   A106       1.79299   0.00031   0.00000   0.00010   0.00012   1.79311
   A107       1.81638  -0.00058  -0.00002  -0.00372  -0.00382   1.81256
   A108       1.74451  -0.00038  -0.00001  -0.00075  -0.00074   1.74377
   A109       1.81304   0.00064   0.00005   0.00534   0.00533   1.81837
   A110       2.32768   0.00005  -0.00004  -0.00117  -0.00114   2.32654
   A111       2.10338  -0.00037  -0.00007  -0.00083  -0.00094   2.10245
   A112       2.02650  -0.00005  -0.00007  -0.00604  -0.00618   2.02032
   A113       1.69612   0.00027   0.00011   0.00377   0.00389   1.70001
   A114       2.25184  -0.00086  -0.00014  -0.01146  -0.01170   2.24014
   A115       2.70868   0.00081   0.00012   0.01005   0.01008   2.71877
    D1        3.12281   0.00006  -0.00003  -0.00068  -0.00070   3.12211
    D2        1.02915   0.00000  -0.00004  -0.00422  -0.00424   1.02490
    D3       -1.01074  -0.00007   0.00002  -0.00295  -0.00291  -1.01365
    D4        1.03292   0.00006  -0.00003  -0.00040  -0.00044   1.03248
    D5       -1.06075   0.00000  -0.00003  -0.00395  -0.00398  -1.06473
    D6       -3.10063  -0.00008   0.00003  -0.00267  -0.00265  -3.10328
    D7       -1.07211   0.00008  -0.00005   0.00078   0.00072  -1.07139
    D8        3.11741   0.00002  -0.00005  -0.00276  -0.00282   3.11459
    D9        1.07752  -0.00006   0.00001  -0.00149  -0.00148   1.07604
   D10       -1.46598  -0.00010   0.00012  -0.00419  -0.00403  -1.47001
   D11        1.56103  -0.00014   0.00000  -0.00750  -0.00747   1.55356
   D12        0.63625  -0.00005   0.00012  -0.00123  -0.00111   0.63514
   D13       -2.61992  -0.00008  -0.00001  -0.00454  -0.00455  -2.62447
   D14        2.67419   0.00004   0.00006  -0.00186  -0.00178   2.67241
   D15       -0.58199   0.00000  -0.00006  -0.00517  -0.00522  -0.58721
   D16        3.03077  -0.00014  -0.00017  -0.00311  -0.00327   3.02750
   D17       -0.15869   0.00000   0.00007   0.00368   0.00376  -0.15494
   D18       -0.01255  -0.00007  -0.00005  -0.00014  -0.00019  -0.01274
   D19        3.08117   0.00006   0.00019   0.00666   0.00684   3.08801
   D20       -3.04997   0.00021   0.00003   0.00599   0.00602  -3.04395
   D21        0.11465   0.00004   0.00005   0.00336   0.00341   0.11806
   D22        0.00143   0.00022  -0.00007   0.00364   0.00356   0.00499
   D23       -3.11713   0.00005  -0.00006   0.00101   0.00095  -3.11618
   D24        0.01925  -0.00009   0.00016  -0.00344  -0.00328   0.01597
   D25       -2.99397   0.00004   0.00012   0.00247   0.00258  -2.99139
   D26       -3.07767  -0.00022  -0.00007  -0.00975  -0.00982  -3.08749
   D27        0.19229  -0.00008  -0.00010  -0.00385  -0.00396   0.18833
   D28        0.01073  -0.00028   0.00017  -0.00597  -0.00580   0.00493
   D29       -3.10633  -0.00010  -0.00001  -0.00112  -0.00113  -3.10746
   D30        3.12920  -0.00012   0.00016  -0.00335  -0.00319   3.12600
   D31        0.01214   0.00007  -0.00002   0.00150   0.00147   0.01361
   D32       -0.01818   0.00023  -0.00020   0.00574   0.00553  -0.01265
   D33        2.97193   0.00006  -0.00015  -0.00112  -0.00128   2.97065
   D34        3.09815   0.00004  -0.00001   0.00075   0.00074   3.09889
   D35       -0.19493  -0.00013   0.00003  -0.00611  -0.00608  -0.20100
   D36        1.47519   0.00008   0.00029   0.00559   0.00585   1.48104
   D37       -2.94675  -0.00022   0.00029   0.00501   0.00532  -2.94144
   D38       -0.47750  -0.00034   0.00023   0.00112   0.00143  -0.47608
   D39       -1.49897   0.00025   0.00024   0.01330   0.01351  -1.48547
   D40        0.36227  -0.00005   0.00024   0.01272   0.01297   0.37524
   D41        2.83152  -0.00017   0.00018   0.00883   0.00908   2.84060
   D42        1.15707  -0.00014   0.00240   0.00828   0.01067   1.16773
   D43       -3.01743  -0.00017   0.00250   0.00575   0.00823  -3.00919
   D44       -0.97744  -0.00004   0.00232   0.00980   0.01210  -0.96535
   D45       -0.93731  -0.00015   0.00236   0.00661   0.00897  -0.92833
   D46        1.17139  -0.00017   0.00245   0.00407   0.00654   1.17792
   D47       -3.07181  -0.00005   0.00227   0.00812   0.01040  -3.06141
   D48       -3.02885  -0.00015   0.00242   0.00957   0.01200  -3.01685
   D49       -0.92016  -0.00018   0.00251   0.00704   0.00956  -0.91059
   D50        1.11983  -0.00005   0.00234   0.01109   0.01343   1.13326
   D51       -1.13484   0.00003   0.00054   0.00420   0.00474  -1.13011
   D52        0.98923   0.00003   0.00073   0.00865   0.00939   0.99862
   D53        3.06169   0.00001   0.00062   0.00868   0.00929   3.07099
   D54        3.02977  -0.00001   0.00052   0.00423   0.00474   3.03452
   D55       -1.12934  -0.00002   0.00071   0.00869   0.00940  -1.11994
   D56        0.94313  -0.00003   0.00059   0.00871   0.00930   0.95243
   D57        1.01329  -0.00003   0.00064   0.00509   0.00573   1.01902
   D58        3.13736  -0.00003   0.00083   0.00955   0.01038  -3.13545
   D59       -1.07336  -0.00005   0.00072   0.00957   0.01029  -1.06307
   D60       -1.04594  -0.00015   0.00079   0.03399   0.03479  -1.01114
   D61        2.06911   0.00037   0.00057   0.04895   0.04951   2.11862
   D62        3.09081  -0.00021   0.00058   0.02871   0.02931   3.12012
   D63       -0.07733   0.00031   0.00036   0.04368   0.04402  -0.03331
   D64        1.05101  -0.00016   0.00077   0.03084   0.03162   1.08264
   D65       -2.11713   0.00035   0.00055   0.04580   0.04634  -2.07079
   D66       -3.10391   0.00023   0.00000   0.00465   0.00463  -3.09929
   D67        0.06457  -0.00030   0.00022  -0.01052  -0.01029   0.05429
   D68        3.08658  -0.00058   0.00009  -0.01572  -0.01560   3.07098
   D69       -0.08277  -0.00005  -0.00014  -0.00015  -0.00024  -0.08301
   D70       -0.41676   0.00054  -0.00004   0.02983   0.02985  -0.38691
   D71        0.32889   0.00038  -0.00027   0.01156   0.01120   0.34009
   D72       -1.06031   0.00003   0.00006   0.05233   0.05240  -1.00790
   D73        1.03288   0.00005   0.00008   0.05580   0.05588   1.08876
   D74        3.07216   0.00006   0.00000   0.05477   0.05477   3.12694
   D75        3.13313   0.00005   0.00004   0.05295   0.05299  -3.09707
   D76       -1.05687   0.00007   0.00006   0.05642   0.05647  -1.00040
   D77        0.98242   0.00007  -0.00002   0.05539   0.05535   1.03777
   D78        1.04136   0.00010   0.00003   0.05496   0.05500   1.09636
   D79        3.13454   0.00012   0.00005   0.05843   0.05848  -3.09017
   D80       -1.10936   0.00012  -0.00003   0.05740   0.05737  -1.05199
   D81        1.71544  -0.00002  -0.00003  -0.00424  -0.00429   1.71115
   D82       -1.31842  -0.00003   0.00010   0.00304   0.00311  -1.31531
   D83       -0.38968  -0.00007  -0.00005  -0.00689  -0.00695  -0.39663
   D84        2.85964  -0.00007   0.00008   0.00038   0.00046   2.86010
   D85       -2.42477  -0.00001   0.00003  -0.00709  -0.00705  -2.43183
   D86        0.82455  -0.00002   0.00016   0.00019   0.00035   0.82490
   D87       -3.03368  -0.00003   0.00009   0.00572   0.00581  -3.02788
   D88        0.16791   0.00004  -0.00003   0.00232   0.00230   0.17021
   D89        0.01444  -0.00002  -0.00002  -0.00065  -0.00068   0.01376
   D90       -3.06715   0.00005  -0.00014  -0.00405  -0.00419  -3.07134
   D91        3.05313  -0.00002  -0.00007  -0.00617  -0.00623   3.04689
   D92       -0.10970  -0.00003  -0.00009  -0.00689  -0.00697  -0.11667
   D93       -0.00486  -0.00002   0.00003  -0.00056  -0.00053  -0.00539
   D94        3.11550  -0.00003   0.00001  -0.00128  -0.00127   3.11423
   D95       -0.01892   0.00005   0.00000   0.00164   0.00165  -0.01728
   D96        3.02495   0.00003   0.00003   0.00123   0.00127   3.02622
   D97        3.06744  -0.00001   0.00011   0.00478   0.00489   3.07233
   D98       -0.17187  -0.00003   0.00013   0.00437   0.00451  -0.16736
   D99       -0.00697   0.00005  -0.00003   0.00163   0.00159  -0.00537
   D100       3.11318  -0.00003  -0.00003  -0.00285  -0.00288   3.11029
   D101      -3.12725   0.00007  -0.00001   0.00235   0.00234  -3.12490
   D102      -0.00710  -0.00002  -0.00001  -0.00212  -0.00213  -0.00924
   D103       0.01569  -0.00006   0.00001  -0.00199  -0.00197   0.01372
   D104      -3.01937  -0.00006  -0.00002  -0.00165  -0.00166  -3.02104
   D105      -3.10389   0.00002   0.00002   0.00262   0.00264  -3.10125
   D106       0.14423   0.00003  -0.00001   0.00296   0.00295   0.14718
   D107      -1.32264   0.00021   0.00011   0.01382   0.01396  -1.30868
   D108       3.06850   0.00007   0.00010   0.01388   0.01397   3.08247
   D109       0.63211  -0.00013   0.00012   0.01269   0.01274   0.64485
   D110       1.69716   0.00019   0.00014   0.01337   0.01354   1.71070
   D111      -0.19489   0.00005   0.00013   0.01342   0.01355  -0.18134
   D112      -2.63128  -0.00015   0.00015   0.01224   0.01232  -2.61895
   D113      -1.09819   0.00010  -0.00058   0.04732   0.04674  -1.05144
   D114       3.05495   0.00015  -0.00075   0.04984   0.04909   3.10404
   D115       1.02704   0.00013  -0.00062   0.04967   0.04906   1.07610
   D116       1.02283   0.00007  -0.00057   0.04767   0.04709   1.06992
   D117      -1.10723   0.00012  -0.00074   0.05019   0.04944  -1.05779
   D118      -3.13513   0.00010  -0.00061   0.05002   0.04941  -3.08573
   D119       3.09957   0.00013  -0.00063   0.04916   0.04853  -3.13509
   D120       0.96952   0.00018  -0.00080   0.05168   0.05088   1.02039
   D121      -1.05839   0.00016  -0.00067   0.05151   0.05084  -1.00755
   D122      -0.14247   0.00018   0.00048   0.03564   0.03612  -0.10635
   D123       2.98689   0.00018   0.00038   0.03172   0.03210   3.01899
   D124       1.98217   0.00018   0.00063   0.03572   0.03635   2.01851
   D125      -1.17166   0.00018   0.00052   0.03181   0.03233  -1.13932
   D126      -2.26493   0.00008   0.00054   0.03079   0.03133  -2.23359
   D127       0.86444   0.00008   0.00044   0.02688   0.02732   0.89176
   D128       3.12415   0.00015  -0.00001   0.00247   0.00245   3.12660
   D129       0.00357  -0.00002  -0.00006  -0.00563  -0.00569  -0.00213
   D130      -0.00708   0.00015   0.00007   0.00579   0.00587  -0.00122
   D131      -3.12767  -0.00002   0.00003  -0.00230  -0.00228  -3.12995
   D132      -3.12656  -0.00011  -0.00002  -0.00186  -0.00188  -3.12844
   D133       0.01480  -0.00004   0.00008   0.00197   0.00204   0.01685
   D134       0.00542  -0.00011  -0.00010  -0.00492  -0.00502   0.00041
   D135      -3.13640  -0.00003   0.00000  -0.00109  -0.00109  -3.13750
   D136       0.00622  -0.00014  -0.00002  -0.00460  -0.00462   0.00160
   D137      -3.05627  -0.00029  -0.00023  -0.01709  -0.01732  -3.07359
   D138       3.12841   0.00002   0.00002   0.00289   0.00291   3.13132
   D139       0.06592  -0.00013  -0.00019  -0.00960  -0.00980   0.05612
   D140      -0.00177   0.00003   0.00009   0.00226   0.00236   0.00059
   D141       3.14055   0.00005   0.00008   0.00246   0.00254  -3.14009
   D142       3.14006  -0.00005  -0.00001  -0.00154  -0.00155   3.13851
   D143      -0.00081  -0.00003  -0.00002  -0.00134  -0.00136  -0.00217
   D144      -0.00264   0.00006  -0.00004   0.00137   0.00132  -0.00132
   D145       3.03543   0.00025   0.00023   0.01782   0.01804   3.05347
   D146       3.13821   0.00005  -0.00003   0.00116   0.00113   3.13934
   D147      -0.10690   0.00023   0.00024   0.01761   0.01785  -0.08906
   D148      -1.01403  -0.00004  -0.00005  -0.00676  -0.00683  -1.02086
   D149       1.01322  -0.00010  -0.00002  -0.00630  -0.00630   1.00692
   D150       3.10850   0.00048   0.00001   0.00029   0.00030   3.10880
   D151       2.23840  -0.00024  -0.00034  -0.02429  -0.02466   2.21374
   D152      -2.01754  -0.00030  -0.00032  -0.02383  -0.02413  -2.04166
   D153       0.07774   0.00028  -0.00028  -0.01724  -0.01752   0.06022
   D154      -0.26349  -0.00054  -0.00035  -0.02810  -0.02844  -0.29193
   D155       1.77457  -0.00052  -0.00032  -0.02887  -0.02924   1.74533
   D156      -2.32491  -0.00053  -0.00039  -0.02948  -0.02984  -2.35475
   D157      -0.28685  -0.00051  -0.00037  -0.03026  -0.03064  -0.31749
   D158       1.88876  -0.00074  -0.00041  -0.03382  -0.03420   1.85456
   D159      -2.35636  -0.00072  -0.00038  -0.03460  -0.03500  -2.39136
   D160       1.80742  -0.00008   0.00035  -0.00871  -0.00849   1.79893
   D161      -0.39337  -0.00001   0.00040  -0.00346  -0.00311  -0.39648
   D162      -1.66380   0.00035  -0.00018  -0.01445  -0.01456  -1.67836
   D163       0.59072   0.00005  -0.00023  -0.01612  -0.01634   0.57437
         Item               Value     Threshold  Converged?
 Maximum Force            0.001237     0.000450     NO 
 RMS     Force            0.000232     0.000300     YES
 Maximum Displacement     0.302399     0.001800     NO 
 RMS     Displacement     0.042784     0.001200     NO 
 Predicted change in Energy=-2.199507D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.107623   -2.782847    2.929409
      2          6           0       -2.466901   -3.716215    1.865957
      3          6           0       -1.235609   -3.100549    1.266978
      4          6           0       -1.092583   -2.199881    0.225247
      5          7           0        0.054535   -3.259153    1.793200
      6          6           0        0.924430   -2.471520    1.086539
      7          7           0        0.254820   -1.804606    0.129590
      8          6           0       -4.604690    0.115840    0.964912
      9          6           0       -5.083494    0.882845   -0.289359
     10          6           0       -4.894363    0.102556   -1.614109
     11          6           0       -3.433724   -0.154581   -1.958503
     12          8           0       -2.644259    0.902432   -2.076927
     13          8           0       -2.993368   -1.356475   -2.112543
     14          6           0       -1.750830    4.077604    2.734021
     15          6           0       -1.509926    4.362009    1.228050
     16          6           0       -0.515244    3.404663    0.641832
     17          6           0       -0.683290    2.241345   -0.088886
     18          7           0        0.865692    3.496015    0.876959
     19          6           0        1.485128    2.417181    0.308269
     20          7           0        0.569426    1.626148   -0.279409
     21          6           0        5.506408    0.136079    2.292542
     22          6           0        6.021894   -0.176945    0.866760
     23          6           0        4.899232   -0.289070   -0.127856
     24          6           0        3.528777   -0.268971    0.056826
     25          7           0        5.066782   -0.425851   -1.515239
     26          6           0        3.832738   -0.482525   -2.114049
     27          7           0        2.873418   -0.388368   -1.182103
     28         30           0        0.795414   -0.254902   -1.151305
     29          1           0       -4.015487   -3.240212    3.340827
     30          1           0       -3.380414   -1.822320    2.484846
     31          1           0       -2.418827   -2.594024    3.763132
     32          1           0       -3.189545   -3.905241    1.064305
     33          1           0       -2.233014   -4.691557    2.314812
     34          1           0       -1.850881   -1.850552   -0.463067
     35          1           0        0.302451   -3.872779    2.559705
     36          1           0        1.985282   -2.431762    1.269352
     37          1           0       -3.513217   -0.017540    0.960038
     38          1           0       -5.068516   -0.878679    1.009143
     39          1           0       -4.875622    0.655890    1.881788
     40          1           0       -6.152662    1.115003   -0.183893
     41          1           0       -4.554806    1.842429   -0.371525
     42          1           0       -5.413777   -0.860835   -1.574286
     43          1           0       -5.326935    0.693169   -2.433789
     44          1           0       -2.098503    3.048603    2.882888
     45          1           0       -2.512940    4.757260    3.132446
     46          1           0       -0.835678    4.218784    3.324373
     47          1           0       -2.453022    4.262798    0.679907
     48          1           0       -1.176478    5.400459    1.092247
     49          1           0       -1.590489    1.839604   -0.521487
     50          1           0        1.327599    4.250170    1.369925
     51          1           0        2.550301    2.258386    0.318820
     52          1           0        4.958978    1.085677    2.320483
     53          1           0        4.848635   -0.658157    2.666840
     54          1           0        6.350245    0.216617    2.985514
     55          1           0        6.597225   -1.113781    0.883536
     56          1           0        6.721401    0.609454    0.546788
     57          1           0        2.981683   -0.167522    0.979207
     58          1           0        5.955162   -0.478222   -2.000244
     59          1           0        3.677008   -0.588053   -3.176015
     60          8           0       -0.568696   -0.303035   -2.544149
     61          1           0       -1.144669   -1.107885   -2.659504
     62          1           0       -1.377037    0.437091   -2.447462
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1695050      0.0986507      0.0852645
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3036.1327975676 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75884.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999969    0.007526   -0.000239    0.002146 Ang=   0.90 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45920950     A.U. after   10 cycles
            NFock= 10  Conv=0.95D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75884.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000131158   -0.000244455    0.000120523
      3        6          -0.000106428    0.000583472   -0.000587543
      4        6          -0.000052767   -0.000037289    0.000411337
      5        7           0.000533011    0.000157809    0.000165317
      6        6           0.000294526   -0.000336687    0.000371344
      7        7          -0.000869654   -0.000202727    0.000356061
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000314943    0.000884119    0.000401504
     10        6           0.000174218    0.000203800   -0.000771587
     11        6          -0.000163636   -0.000780569   -0.000217085
     12        8           0.001833045    0.000623892   -0.000052716
     13        8          -0.000986065    0.000838385    0.000279629
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000136727    0.000321127   -0.000292752
     16        6           0.000021584   -0.000168894   -0.000095991
     17        6           0.000183331   -0.000148514    0.000107144
     18        7          -0.000119386   -0.000074399   -0.000101761
     19        6          -0.000075629    0.000144868   -0.000222019
     20        7          -0.000039373   -0.000097255   -0.000031875
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000145024    0.000077246    0.000499981
     23        6          -0.000778673    0.000534374   -0.000007540
     24        6           0.000287932   -0.000341126   -0.000004646
     25        7          -0.000280000   -0.000543164    0.000143920
     26        6          -0.000087537   -0.000376454   -0.000110137
     27        7           0.000129122    0.000481384   -0.000111971
     28       30           0.000433493    0.000397576    0.000409210
     29        1           0.000088341   -0.000093017   -0.000087084
     30        1           0.000014899    0.000056531    0.000096334
     31        1           0.000052333   -0.000037528   -0.000015103
     32        1           0.000125371    0.000265612    0.000063494
     33        1           0.000120154    0.000043728    0.000014276
     34        1           0.000070225   -0.000313433   -0.000224867
     35        1           0.000080239    0.000003381   -0.000021072
     36        1           0.000065380   -0.000043945    0.000003859
     37        1          -0.000372959    0.000025843   -0.000467625
     38        1          -0.000171249    0.000044716    0.000156944
     39        1           0.000210625    0.000137758    0.000051176
     40        1           0.000183179   -0.000076726    0.000340716
     41        1          -0.000182083   -0.000142125    0.000454555
     42        1           0.000107463   -0.000143482   -0.000106553
     43        1          -0.000058878   -0.000425789    0.000080693
     44        1          -0.000067515    0.000112219    0.000082930
     45        1           0.000009823    0.000027930    0.000126603
     46        1          -0.000092394   -0.000128544   -0.000007216
     47        1           0.000237345   -0.000212395    0.000022200
     48        1           0.000001683   -0.000042365   -0.000002807
     49        1           0.000132966   -0.000033963   -0.000150884
     50        1           0.000003170    0.000016507    0.000000192
     51        1          -0.000025892   -0.000051833   -0.000046145
     52        1          -0.000110798    0.000299501   -0.000111190
     53        1           0.000039766   -0.000088681   -0.000391462
     54        1           0.000139626    0.000083777    0.000000927
     55        1           0.000129794   -0.000130822    0.000246070
     56        1          -0.000266592    0.000027675    0.000454638
     57        1           0.000131992    0.000011381    0.000030767
     58        1          -0.000047579    0.000001216    0.000000001
     59        1          -0.000045823    0.000152557   -0.000022986
     60        8           0.000179915    0.000020972    0.000088880
     61        1           0.002224828   -0.000709487   -0.001750299
     62        1          -0.003071930   -0.000029039    0.000996854
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003071930 RMS     0.000433554

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001695226 RMS     0.000311830
 Search for a local minimum.
 Step number   8 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8
 DE= -2.28D-04 DEPred=-2.20D-04 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 2.86D-01 DXNew= 2.0182D+00 8.5909D-01
 Trust test= 1.04D+00 RLast= 2.86D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00170   0.00176   0.00230   0.00232   0.00363
     Eigenvalues ---    0.00424   0.00488   0.00688   0.00813   0.00846
     Eigenvalues ---    0.00938   0.01101   0.01308   0.01383   0.01420
     Eigenvalues ---    0.01441   0.01484   0.01574   0.01678   0.01758
     Eigenvalues ---    0.01843   0.01857   0.01902   0.01906   0.01921
     Eigenvalues ---    0.01964   0.02006   0.02078   0.02147   0.02184
     Eigenvalues ---    0.02280   0.02290   0.02305   0.02944   0.03254
     Eigenvalues ---    0.03476   0.03928   0.04138   0.04205   0.04490
     Eigenvalues ---    0.04675   0.04762   0.04969   0.05146   0.05323
     Eigenvalues ---    0.05338   0.05384   0.05402   0.05420   0.05430
     Eigenvalues ---    0.05483   0.05512   0.05520   0.05532   0.05564
     Eigenvalues ---    0.05634   0.06966   0.08110   0.08587   0.09198
     Eigenvalues ---    0.09227   0.09324   0.09529   0.09757   0.10957
     Eigenvalues ---    0.11387   0.12197   0.12370   0.12574   0.12748
     Eigenvalues ---    0.12829   0.12885   0.13359   0.13954   0.14629
     Eigenvalues ---    0.15751   0.15882   0.15956   0.15969   0.15985
     Eigenvalues ---    0.15990   0.15992   0.15996   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16007   0.16026
     Eigenvalues ---    0.16122   0.16407   0.16992   0.18918   0.20462
     Eigenvalues ---    0.21532   0.21848   0.22173   0.22437   0.22759
     Eigenvalues ---    0.22820   0.22935   0.23166   0.23461   0.23552
     Eigenvalues ---    0.23830   0.24592   0.24743   0.24883   0.25725
     Eigenvalues ---    0.26499   0.26867   0.27375   0.27440   0.29126
     Eigenvalues ---    0.30501   0.31919   0.32049   0.32336   0.33278
     Eigenvalues ---    0.33836   0.33847   0.33906   0.33924   0.33943
     Eigenvalues ---    0.33972   0.33997   0.34016   0.34036   0.34057
     Eigenvalues ---    0.34111   0.34153   0.34226   0.34255   0.34273
     Eigenvalues ---    0.34286   0.34297   0.34343   0.34351   0.34366
     Eigenvalues ---    0.34404   0.35578   0.35632   0.36207   0.36294
     Eigenvalues ---    0.36354   0.36404   0.36813   0.39199   0.39602
     Eigenvalues ---    0.40022   0.42851   0.42990   0.43103   0.44894
     Eigenvalues ---    0.45401   0.45473   0.45559   0.45586   0.45638
     Eigenvalues ---    0.45756   0.49686   0.50024   0.51237   0.54138
     Eigenvalues ---    0.54653   0.55660   0.58730   0.656451000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5
 RFO step:  Lambda=-8.15221158D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01700    0.27986   -0.35882    0.06196
 Iteration  1 RMS(Cart)=  0.02877087 RMS(Int)=  0.00025224
 Iteration  2 RMS(Cart)=  0.00041886 RMS(Int)=  0.00003648
 New curvilinear step failed, DQL= 2.99D-06 SP=-4.45D-03.
 ITry= 1 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02628687 RMS(Int)=  0.00021238
 Iteration  2 RMS(Cart)=  0.00035172 RMS(Int)=  0.00003229
 New curvilinear step failed, DQL= 2.45D-06 SP=-3.65D-03.
 ITry= 2 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02381788 RMS(Int)=  0.00017631
 Iteration  2 RMS(Cart)=  0.00029072 RMS(Int)=  0.00002850
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00002850
 ITry= 3 IFail=0 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00031   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00007   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00026   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310   0.00002   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00035   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00003   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501  -0.00015   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00007   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00020   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00045   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747   0.00018   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661   0.00054   0.00000   0.00000   0.00000   4.33661
    R1        2.93524  -0.00012   0.00089  -0.00001   0.00088   2.93612
    R2        2.07239  -0.00006   0.00034  -0.00007   0.00029   2.07267
    R3        2.06548   0.00001  -0.00031  -0.00005  -0.00035   2.06514
    R4        2.07456   0.00001   0.00019  -0.00003   0.00016   2.07472
    R5        2.83704  -0.00002   0.00085  -0.00038   0.00054   2.83758
    R6        2.07060  -0.00018   0.00056  -0.00010   0.00048   2.07108
    R7        2.07652  -0.00001   0.00022   0.00022   0.00040   2.07692
    R8        2.61634  -0.00062   0.00085  -0.00028   0.00062   2.61696
    R9        2.65002   0.00055   0.00003   0.00016   0.00015   2.65018
   R10        2.65968  -0.00037   0.00050   0.00025   0.00070   2.66037
   R11        2.04477  -0.00001  -0.00064  -0.00047  -0.00101   2.04376
   R12        2.58862  -0.00036   0.00094  -0.00051   0.00052   2.58914
   R13        1.91370   0.00000   0.00012   0.00000   0.00012   1.91381
   R14        2.54160   0.00046   0.00012   0.00000   0.00012   2.54172
   R15        2.03566   0.00006  -0.00002   0.00010   0.00006   2.03572
   R16        3.93432   0.00035   0.00023   0.00153   0.00145   3.93577
   R17        2.92190  -0.00023  -0.00021  -0.00086  -0.00094   2.92096
   R18        2.07795  -0.00037   0.00031   0.00038   0.00066   2.07860
   R19        2.07540   0.00003   0.00011   0.00042   0.00044   2.07584
   R20        2.07502   0.00005   0.00004  -0.00010  -0.00005   2.07497
   R21        2.92730   0.00118  -0.00352  -0.00175  -0.00491   2.92238
   R22        2.07710  -0.00016   0.00089   0.00020   0.00104   2.07814
   R23        2.07618  -0.00024   0.00045  -0.00041   0.00012   2.07629
   R24        2.87722   0.00049  -0.00129   0.00075  -0.00065   2.87658
   R25        2.06966   0.00008   0.00044  -0.00002   0.00043   2.07009
   R26        2.07682  -0.00027   0.00072   0.00096   0.00148   2.07831
   R27        2.50312   0.00035  -0.00025   0.00124   0.00073   2.50385
   R28        2.43635  -0.00023  -0.00042  -0.00188  -0.00195   2.43440
   R29        2.64541  -0.00133  -0.00280  -0.01800  -0.01717   2.62824
   R30        3.67339   0.00126   0.00724   0.04615   0.04418   3.71757
   R31        2.93174   0.00040  -0.00165   0.00145  -0.00049   2.93124
   R32        2.07171  -0.00008   0.00044  -0.00010   0.00034   2.07205
   R33        2.07137   0.00006   0.00013  -0.00005   0.00011   2.07148
   R34        2.07522  -0.00010   0.00030  -0.00015   0.00018   2.07540
   R35        2.83431  -0.00001   0.00006   0.00001   0.00004   2.83435
   R36        2.06986  -0.00019   0.00047  -0.00022   0.00029   2.07015
   R37        2.07699  -0.00004   0.00058   0.00017   0.00072   2.07771
   R38        2.61541  -0.00006   0.00046  -0.00028   0.00022   2.61563
   R39        2.65277  -0.00013   0.00067   0.00022   0.00085   2.65362
   R40        2.66181  -0.00039   0.00034   0.00023   0.00051   2.66232
   R41        2.04540  -0.00004  -0.00022  -0.00004  -0.00025   2.04516
   R42        2.58485  -0.00015   0.00067   0.00018   0.00081   2.58566
   R43        1.91332   0.00001   0.00013   0.00000   0.00013   1.91344
   R44        2.54209  -0.00023   0.00038  -0.00028   0.00015   2.54225
   R45        2.03523  -0.00002   0.00012   0.00007   0.00017   2.03540
   R46        3.94116  -0.00056  -0.00069  -0.00044  -0.00106   3.94010
   R47        2.92545  -0.00111   0.00058  -0.00174  -0.00081   2.92464
   R48        2.07199   0.00031   0.00021   0.00014   0.00034   2.07232
   R49        2.07317  -0.00009   0.00028  -0.00018   0.00015   2.07332
   R50        2.06902   0.00011  -0.00003   0.00013   0.00004   2.06906
   R51        2.84227   0.00051  -0.00137  -0.00013  -0.00145   2.84081
   R52        2.07780   0.00018   0.00031   0.00039   0.00063   2.07843
   R53        2.07880  -0.00027   0.00076   0.00014   0.00087   2.07967
   R54        2.61347  -0.00041   0.00063  -0.00042   0.00032   2.61379
   R55        2.65344   0.00004   0.00021   0.00015   0.00031   2.65375
   R56        2.65821   0.00014   0.00043   0.00024   0.00067   2.65887
   R57        2.03564  -0.00004   0.00026   0.00003   0.00028   2.03592
   R58        2.59426  -0.00010   0.00064   0.00012   0.00072   2.59498
   R59        1.91525  -0.00004   0.00020  -0.00003   0.00018   1.91542
   R60        2.53370  -0.00024   0.00053  -0.00029   0.00031   2.53401
   R61        2.03807   0.00002   0.00006   0.00004   0.00008   2.03815
   R62        3.93538  -0.00017   0.00027   0.00065   0.00081   3.93619
   R63        3.68527   0.00064   0.00045  -0.00107  -0.00038   3.68489
   R64        1.88294  -0.00012  -0.00127  -0.00326  -0.00385   1.87910
   R65        2.07917   0.00145   0.00067   0.00544   0.00507   2.08424
    A1        1.92594  -0.00021   0.00101   0.00008   0.00107   1.92701
    A2        1.93109   0.00020  -0.00067   0.00000  -0.00067   1.93042
    A3        1.94389  -0.00010   0.00047  -0.00059   0.00000   1.94389
    A4        1.88860   0.00004  -0.00021   0.00030   0.00003   1.88862
    A5        1.88203   0.00010  -0.00019   0.00001  -0.00018   1.88186
    A6        1.89055  -0.00004  -0.00043   0.00022  -0.00026   1.89029
    A7        1.94448   0.00043   0.00020  -0.00102  -0.00063   1.94385
    A8        1.90978  -0.00020   0.00022   0.00045   0.00059   1.91036
    A9        1.91931  -0.00004  -0.00066   0.00047  -0.00029   1.91902
   A10        1.89626  -0.00020   0.00029   0.00074   0.00089   1.89715
   A11        1.93093  -0.00017  -0.00021  -0.00032  -0.00046   1.93047
   A12        1.86096   0.00016   0.00018  -0.00027  -0.00004   1.86092
   A13        2.28062  -0.00039   0.00052   0.00120   0.00149   2.28211
   A14        2.16330   0.00018   0.00011  -0.00191  -0.00142   2.16188
   A15        1.83473   0.00021  -0.00069   0.00074  -0.00010   1.83463
   A16        1.91000  -0.00008   0.00108  -0.00106   0.00023   1.91023
   A17        2.23477   0.00001  -0.00082   0.00037  -0.00050   2.23427
   A18        2.13768   0.00006  -0.00034   0.00073   0.00026   2.13794
   A19        1.90247  -0.00015  -0.00001  -0.00016  -0.00014   1.90233
   A20        2.18681   0.00015  -0.00035   0.00016  -0.00023   2.18658
   A21        2.19371   0.00000   0.00036  -0.00004   0.00033   2.19405
   A22        1.91346  -0.00022   0.00074  -0.00034   0.00047   1.91393
   A23        2.16405   0.00009  -0.00005   0.00004  -0.00002   2.16403
   A24        2.20526   0.00014  -0.00073   0.00035  -0.00045   2.20482
   A25        1.86399   0.00024  -0.00109   0.00076  -0.00049   1.86350
   A26        2.09375   0.00013   0.00119   0.00239   0.00312   2.09688
   A27        2.31525  -0.00037  -0.00038  -0.00327  -0.00303   2.31222
   A28        1.94330  -0.00063   0.00169   0.00086   0.00237   1.94567
   A29        1.92953   0.00016  -0.00092  -0.00125  -0.00191   1.92762
   A30        1.93582   0.00013  -0.00081   0.00067  -0.00026   1.93556
   A31        1.88551   0.00019   0.00019   0.00083   0.00084   1.88635
   A32        1.88417   0.00020  -0.00041  -0.00096  -0.00119   1.88298
   A33        1.88340  -0.00004   0.00026  -0.00017   0.00014   1.88353
   A34        1.98892  -0.00087   0.00018   0.00022   0.00041   1.98933
   A35        1.90515  -0.00007   0.00026  -0.00158  -0.00103   1.90412
   A36        1.92294   0.00010   0.00022  -0.00088  -0.00047   1.92247
   A37        1.88306   0.00063  -0.00252   0.00265  -0.00041   1.88265
   A38        1.89362   0.00040  -0.00040  -0.00062  -0.00091   1.89271
   A39        1.86584  -0.00014   0.00235   0.00029   0.00258   1.86842
   A40        1.97756   0.00006  -0.00031   0.00283   0.00207   1.97963
   A41        1.93274  -0.00007   0.00006   0.00255   0.00208   1.93481
   A42        1.89555   0.00029  -0.00057   0.00104   0.00023   1.89578
   A43        1.89087  -0.00015   0.00026  -0.00120  -0.00073   1.89014
   A44        1.87512  -0.00002  -0.00045  -0.00248  -0.00249   1.87264
   A45        1.88933  -0.00011   0.00106  -0.00317  -0.00146   1.88786
   A46        2.04566   0.00036  -0.00078  -0.00186  -0.00223   2.04343
   A47        2.10846  -0.00004   0.00040   0.00223   0.00223   2.11069
   A48        2.12900  -0.00032   0.00037  -0.00036   0.00001   2.12901
   A49        1.87331  -0.00055  -0.00061   0.00068  -0.00007   1.87324
   A50        1.81237   0.00084  -0.00002  -0.00058  -0.00055   1.81183
   A51        1.93171   0.00010  -0.00057   0.00044  -0.00020   1.93150
   A52        1.92531   0.00011  -0.00083   0.00008  -0.00078   1.92453
   A53        1.94859   0.00006  -0.00017  -0.00018  -0.00031   1.94828
   A54        1.88824  -0.00011   0.00051  -0.00049   0.00012   1.88835
   A55        1.88804  -0.00009   0.00096   0.00084   0.00164   1.88969
   A56        1.87999  -0.00008   0.00017  -0.00072  -0.00042   1.87958
   A57        1.94483   0.00003  -0.00097  -0.00011  -0.00109   1.94373
   A58        1.91291   0.00008  -0.00017   0.00048   0.00022   1.91313
   A59        1.91799  -0.00002  -0.00083   0.00011  -0.00073   1.91726
   A60        1.89400  -0.00011   0.00117   0.00028   0.00140   1.89540
   A61        1.93219  -0.00003  -0.00003  -0.00010  -0.00010   1.93209
   A62        1.85977   0.00006   0.00094  -0.00067   0.00041   1.86017
   A63        2.29474   0.00024  -0.00008   0.00012   0.00000   2.29474
   A64        2.14765  -0.00022   0.00020  -0.00042  -0.00013   2.14752
   A65        1.83649  -0.00002  -0.00018   0.00002  -0.00016   1.83632
   A66        1.90767  -0.00005   0.00004   0.00000   0.00003   1.90770
   A67        2.24562   0.00018   0.00029   0.00079   0.00092   2.24654
   A68        2.12851  -0.00013  -0.00025  -0.00067  -0.00079   2.12771
   A69        1.90130  -0.00001   0.00017  -0.00008   0.00010   1.90141
   A70        2.18806   0.00000  -0.00023  -0.00007  -0.00029   2.18778
   A71        2.19359   0.00001   0.00006   0.00012   0.00016   2.19375
   A72        1.91469  -0.00006  -0.00031  -0.00001  -0.00032   1.91437
   A73        2.16530   0.00010   0.00022  -0.00018   0.00008   2.16538
   A74        2.20287  -0.00004   0.00008   0.00015   0.00020   2.20306
   A75        1.86448   0.00014   0.00026   0.00004   0.00030   1.86478
   A76        2.14938  -0.00020  -0.00056  -0.00101  -0.00139   2.14799
   A77        2.26431   0.00006   0.00037   0.00109   0.00125   2.26556
   A78        1.94426  -0.00010  -0.00010   0.00055   0.00034   1.94459
   A79        1.94710  -0.00051   0.00140  -0.00124   0.00040   1.94750
   A80        1.91895   0.00003  -0.00061   0.00012  -0.00051   1.91844
   A81        1.89542   0.00027  -0.00027  -0.00014  -0.00040   1.89502
   A82        1.88070   0.00006  -0.00065  -0.00062  -0.00113   1.87956
   A83        1.87487   0.00028   0.00019   0.00137   0.00129   1.87616
   A84        1.95581  -0.00026  -0.00117   0.00049  -0.00072   1.95509
   A85        1.90971  -0.00003   0.00013  -0.00004   0.00008   1.90979
   A86        1.91249  -0.00030   0.00194  -0.00120   0.00095   1.91344
   A87        1.91467   0.00025  -0.00176   0.00068  -0.00123   1.91344
   A88        1.91302   0.00027   0.00020   0.00061   0.00067   1.91368
   A89        1.85543   0.00009   0.00079  -0.00059   0.00031   1.85574
   A90        2.27873  -0.00001  -0.00037   0.00043   0.00003   2.27876
   A91        2.17924   0.00010  -0.00010  -0.00015  -0.00027   2.17897
   A92        1.82513  -0.00009   0.00048  -0.00026   0.00026   1.82539
   A93        1.92072   0.00002  -0.00014   0.00003  -0.00010   1.92062
   A94        2.23825  -0.00014  -0.00026  -0.00004  -0.00030   2.23795
   A95        2.12414   0.00012   0.00040   0.00002   0.00041   2.12455
   A96        1.90471   0.00016  -0.00059   0.00041  -0.00025   1.90446
   A97        2.19255  -0.00006   0.00013  -0.00001   0.00012   2.19266
   A98        2.18593  -0.00010   0.00045  -0.00040   0.00014   2.18606
   A99        1.91461  -0.00019   0.00051  -0.00050   0.00015   1.91476
   A100       2.16922   0.00014  -0.00021   0.00008  -0.00016   2.16905
   A101       2.19936   0.00005  -0.00030   0.00042   0.00002   2.19937
   A102       1.85960   0.00010  -0.00027   0.00031  -0.00007   1.85953
   A103       2.03356   0.00003   0.00053   0.00120   0.00146   2.03502
   A104       2.38726  -0.00012   0.00005  -0.00004  -0.00014   2.38712
   A105       1.96710  -0.00003  -0.00027  -0.00031  -0.00055   1.96655
   A106       1.79311  -0.00039  -0.00007  -0.00290  -0.00239   1.79073
   A107       1.81256   0.00069   0.00102   0.00285   0.00334   1.81590
   A108       1.74377   0.00028   0.00086   0.00144   0.00203   1.74579
   A109       1.81837  -0.00056  -0.00150  -0.00022  -0.00165   1.81672
   A110       2.32654  -0.00002  -0.00015  -0.00097  -0.00098   2.32556
   A111       2.10245   0.00170   0.00180   0.00797   0.00817   2.11062
   A112       2.02032  -0.00154  -0.00314  -0.01066  -0.01161   2.00871
   A113       1.70001   0.00011   0.00104   0.00455   0.00474   1.70475
   A114       2.24014  -0.00134  -0.00283  -0.01704  -0.01638   2.22376
   A115       2.71877   0.00136   0.00218   0.01430   0.01371   2.73248
    D1        3.12211  -0.00002  -0.00041  -0.00301  -0.00283   3.11928
    D2        1.02490   0.00009  -0.00104  -0.00359  -0.00392   1.02098
    D3       -1.01365   0.00004  -0.00101  -0.00379  -0.00405  -1.01770
    D4        1.03248  -0.00007  -0.00037  -0.00345  -0.00312   1.02936
    D5       -1.06473   0.00004  -0.00100  -0.00402  -0.00421  -1.06894
    D6       -3.10328  -0.00001  -0.00097  -0.00423  -0.00434  -3.10762
    D7       -1.07139  -0.00009   0.00032  -0.00333  -0.00234  -1.07373
    D8        3.11459   0.00001  -0.00031  -0.00390  -0.00343   3.11116
    D9        1.07604  -0.00004  -0.00028  -0.00411  -0.00357   1.07247
   D10       -1.47001   0.00004  -0.00010  -0.00632  -0.00516  -1.47517
   D11        1.55356   0.00017  -0.00094  -0.00581  -0.00560   1.54796
   D12        0.63514  -0.00007   0.00049  -0.00592  -0.00425   0.63090
   D13       -2.62447   0.00005  -0.00036  -0.00540  -0.00468  -2.62915
   D14        2.67241  -0.00009   0.00076  -0.00598  -0.00403   2.66838
   D15       -0.58721   0.00003  -0.00009  -0.00547  -0.00446  -0.59167
   D16        3.02750   0.00016   0.00049  -0.00189  -0.00103   3.02647
   D17       -0.15494  -0.00005  -0.00092  -0.00068  -0.00147  -0.15640
   D18       -0.01274   0.00005   0.00119  -0.00218  -0.00056  -0.01330
   D19        3.08801  -0.00017  -0.00022  -0.00098  -0.00100   3.08701
   D20       -3.04395  -0.00016   0.00066  -0.00092  -0.00008  -3.04403
   D21        0.11806  -0.00003   0.00059   0.00130   0.00163   0.11968
   D22        0.00499  -0.00010   0.00005  -0.00044  -0.00030   0.00469
   D23       -3.11618   0.00003  -0.00002   0.00178   0.00141  -3.11477
   D24        0.01597   0.00002  -0.00202   0.00404   0.00122   0.01719
   D25       -2.99139   0.00002  -0.00006   0.00515   0.00408  -2.98732
   D26       -3.08749   0.00022  -0.00069   0.00292   0.00165  -3.08584
   D27        0.18833   0.00022   0.00127   0.00404   0.00451   0.19284
   D28        0.00493   0.00012  -0.00133   0.00303   0.00109   0.00602
   D29       -3.10746   0.00008  -0.00007   0.00115   0.00084  -3.10662
   D30        3.12600  -0.00001  -0.00127   0.00080  -0.00063   3.12537
   D31        0.01361  -0.00004  -0.00002  -0.00108  -0.00088   0.01273
   D32       -0.01265  -0.00009   0.00204  -0.00430  -0.00140  -0.01405
   D33        2.97065  -0.00002  -0.00012  -0.00491  -0.00404   2.96661
   D34        3.09889  -0.00005   0.00076  -0.00236  -0.00114   3.09775
   D35       -0.20100   0.00002  -0.00140  -0.00298  -0.00377  -0.20478
   D36        1.48104   0.00010   0.00056   0.01752   0.01458   1.49562
   D37       -2.94144   0.00022   0.00141   0.01759   0.01549  -2.92595
   D38       -0.47608   0.00039   0.00187   0.01634   0.01490  -0.46117
   D39       -1.48547   0.00002   0.00312   0.01840   0.01785  -1.46762
   D40        0.37524   0.00014   0.00397   0.01847   0.01877   0.39401
   D41        2.84060   0.00031   0.00443   0.01722   0.01818   2.85878
   D42        1.16773  -0.00022   0.02649  -0.01607   0.01363   1.18136
   D43       -3.00919  -0.00004   0.02357  -0.01367   0.01263  -2.99656
   D44       -0.96535  -0.00020   0.02670  -0.01476   0.01488  -0.95046
   D45       -0.92833  -0.00016   0.02574  -0.01685   0.01230  -0.91604
   D46        1.17792   0.00002   0.02283  -0.01445   0.01130   1.18922
   D47       -3.06141  -0.00013   0.02596  -0.01553   0.01355  -3.04787
   D48       -3.01685  -0.00029   0.02655  -0.01626   0.01354  -3.00331
   D49       -0.91059  -0.00011   0.02364  -0.01386   0.01254  -0.89806
   D50        1.13326  -0.00027   0.02677  -0.01495   0.01479   1.14804
   D51       -1.13011   0.00008  -0.00411   0.00628   0.00088  -1.12923
   D52        0.99862  -0.00013  -0.00392   0.00864   0.00297   1.00159
   D53        3.07099  -0.00013  -0.00294   0.00691   0.00255   3.07354
   D54        3.03452   0.00027  -0.00276   0.00625   0.00222   3.03674
   D55       -1.11994   0.00007  -0.00258   0.00860   0.00431  -1.11563
   D56        0.95243   0.00006  -0.00160   0.00688   0.00389   0.95632
   D57        1.01902  -0.00009  -0.00398   0.00484  -0.00013   1.01889
   D58       -3.13545  -0.00030  -0.00380   0.00719   0.00196  -3.13348
   D59       -1.06307  -0.00030  -0.00282   0.00547   0.00154  -1.06153
   D60       -1.01114  -0.00029   0.00767   0.03763   0.03776  -0.97338
   D61        2.11862  -0.00034   0.00786   0.03875   0.03890   2.15752
   D62        3.12012  -0.00013   0.00760   0.03332   0.03421  -3.12885
   D63       -0.03331  -0.00018   0.00778   0.03443   0.03535   0.00204
   D64        1.08264   0.00009   0.00645   0.03898   0.03762   1.12025
   D65       -2.07079   0.00004   0.00663   0.04009   0.03875  -2.03203
   D66       -3.09929  -0.00011   0.00234   0.00606   0.00718  -3.09211
   D67        0.05429  -0.00006   0.00216   0.00491   0.00601   0.06030
   D68        3.07098   0.00002   0.00041   0.00013   0.00040   3.07138
   D69       -0.08301  -0.00003   0.00059   0.00129   0.00158  -0.08144
   D70       -0.38691  -0.00055  -0.00879  -0.02400  -0.02816  -0.41507
   D71        0.34009  -0.00032  -0.00554  -0.01635  -0.01844   0.32165
   D72       -1.00790  -0.00004   0.00305   0.01545   0.01541  -0.99249
   D73        1.08876  -0.00011   0.00378   0.01605   0.01660   1.10536
   D74        3.12694   0.00000   0.00434   0.01558   0.01680  -3.13945
   D75       -3.09707  -0.00004   0.00331   0.01573   0.01590  -3.08117
   D76       -1.00040  -0.00010   0.00405   0.01632   0.01709  -0.98331
   D77        1.03777   0.00000   0.00461   0.01586   0.01729   1.05506
   D78        1.09636  -0.00005   0.00377   0.01670   0.01714   1.11350
   D79       -3.09017  -0.00012   0.00450   0.01729   0.01834  -3.07183
   D80       -1.05199  -0.00001   0.00506   0.01683   0.01854  -1.03345
   D81        1.71115   0.00007   0.00111  -0.00684  -0.00437   1.70678
   D82       -1.31531   0.00005   0.00201  -0.00311  -0.00048  -1.31579
   D83       -0.39663   0.00002   0.00116  -0.00754  -0.00488  -0.40151
   D84        2.86010   0.00001   0.00206  -0.00382  -0.00099   2.85911
   D85       -2.43183   0.00004  -0.00065  -0.00685  -0.00614  -2.43797
   D86        0.82490   0.00002   0.00025  -0.00312  -0.00225   0.82265
   D87       -3.02788   0.00006   0.00158   0.00438   0.00510  -3.02278
   D88        0.17021   0.00007   0.00018   0.00217   0.00190   0.17212
   D89        0.01376   0.00006   0.00081   0.00112   0.00171   0.01548
   D90       -3.07134   0.00007  -0.00059  -0.00109  -0.00148  -3.07281
   D91        3.04689  -0.00001  -0.00123  -0.00309  -0.00372   3.04318
   D92       -0.11667   0.00000  -0.00114  -0.00475  -0.00495  -0.12163
   D93       -0.00539  -0.00005  -0.00053  -0.00021  -0.00070  -0.00609
   D94        3.11423  -0.00003  -0.00044  -0.00188  -0.00194   3.11229
   D95       -0.01728  -0.00005  -0.00080  -0.00164  -0.00213  -0.01940
   D96        3.02622  -0.00001  -0.00005  -0.00040  -0.00038   3.02583
   D97        3.07233  -0.00005   0.00051   0.00045   0.00087   3.07320
   D98       -0.16736  -0.00001   0.00127   0.00170   0.00261  -0.16475
   D99       -0.00537   0.00002   0.00005  -0.00083  -0.00061  -0.00599
   D100       3.11029   0.00001  -0.00041  -0.00239  -0.00232   3.10798
   D101      -3.12490   0.00000  -0.00004   0.00085   0.00063  -3.12427
   D102      -0.00924  -0.00001  -0.00050  -0.00071  -0.00107  -0.01030
   D103       0.01372   0.00002   0.00045   0.00150   0.00166   0.01538
   D104      -3.02104   0.00000  -0.00030   0.00031  -0.00003  -3.02107
   D105      -3.10125   0.00002   0.00092   0.00311   0.00341  -3.09784
   D106       0.14718   0.00000   0.00017   0.00192   0.00172   0.14889
   D107      -1.30868  -0.00015   0.00244   0.01268   0.01258  -1.29610
   D108       3.08247   0.00016   0.00218   0.01535   0.01445   3.09692
   D109       0.64485   0.00033   0.00269   0.01576   0.01533   0.66019
   D110       1.71070  -0.00010   0.00336   0.01412   0.01464   1.72534
   D111      -0.18134   0.00021   0.00309   0.01679   0.01651  -0.16483
   D112      -2.61895   0.00038   0.00360   0.01720   0.01739  -2.60156
   D113      -1.05144   0.00009  -0.00809   0.01903   0.00714  -1.04430
   D114       3.10404  -0.00004  -0.00517   0.01786   0.00913   3.11317
   D115       1.07610   0.00005  -0.00728   0.01929   0.00817   1.08427
   D116       1.06992   0.00001  -0.00753   0.01837   0.00715   1.07707
   D117      -1.05779  -0.00011  -0.00461   0.01720   0.00914  -1.04865
   D118      -3.08573  -0.00003  -0.00672   0.01863   0.00817  -3.07755
   D119      -3.13509   0.00005  -0.00681   0.01937   0.00868  -3.12641
   D120       1.02039  -0.00007  -0.00389   0.01821   0.01067   1.03106
   D121      -1.00755   0.00002  -0.00600   0.01963   0.00971  -0.99784
   D122      -0.10635  -0.00014   0.00785   0.03241   0.03376  -0.07259
   D123       3.01899  -0.00010   0.00850   0.03402   0.03571   3.05471
   D124       2.01851  -0.00018   0.00599   0.03316   0.03252   2.05103
   D125      -1.13932  -0.00014   0.00664   0.03478   0.03447  -1.10485
   D126      -2.23359   0.00023   0.00603   0.03319   0.03257  -2.20102
   D127       0.89176   0.00027   0.00669   0.03480   0.03452   0.92628
   D128       3.12660  -0.00024  -0.00141  -0.00198  -0.00300   3.12360
   D129      -0.00213  -0.00001  -0.00143  -0.00316  -0.00396  -0.00608
   D130      -0.00122  -0.00027  -0.00196  -0.00335  -0.00465  -0.00587
   D131      -3.12995  -0.00005  -0.00198  -0.00453  -0.00561  -3.13556
   D132      -3.12844   0.00023   0.00170   0.00122   0.00268  -3.12576
   D133       0.01685   0.00002   0.00055   0.00070   0.00111   0.01796
   D134       0.00041   0.00027   0.00221   0.00250   0.00421   0.00461
   D135      -3.13750   0.00005   0.00106   0.00197   0.00264  -3.13486
   D136       0.00160   0.00018   0.00101   0.00302   0.00343   0.00503
   D137      -3.07359   0.00016  -0.00204  -0.01453  -0.01367  -3.08727
   D138       3.13132  -0.00003   0.00102   0.00411   0.00431   3.13562
   D139       0.05612  -0.00005  -0.00204  -0.01344  -0.01279   0.04333
   D140       0.00059  -0.00017  -0.00168  -0.00072  -0.00226  -0.00167
   D141      -3.14009  -0.00020  -0.00101  -0.00104  -0.00185   3.14125
   D142       3.13851   0.00005  -0.00054  -0.00019  -0.00070   3.13781
   D143      -0.00217   0.00002   0.00013  -0.00052  -0.00029  -0.00246
   D144      -0.00132  -0.00001   0.00042  -0.00137  -0.00067  -0.00199
   D145       3.05347   0.00003   0.00445   0.02165   0.02176   3.07522
   D146       3.13934   0.00002  -0.00027  -0.00103  -0.00109   3.13826
   D147      -0.08906   0.00006   0.00376   0.02199   0.02134  -0.06772
   D148      -1.02086   0.00004   0.00011  -0.00392  -0.00301  -1.02387
   D149       1.00692  -0.00002   0.00009  -0.00466  -0.00365   1.00327
   D150       3.10880  -0.00058  -0.00135  -0.00402  -0.00456   3.10424
   D151       2.21374   0.00000  -0.00416  -0.02855  -0.02699   2.18675
   D152      -2.04166  -0.00006  -0.00418  -0.02928  -0.02763  -2.06930
   D153       0.06022  -0.00062  -0.00562  -0.02864  -0.02854   0.03168
   D154      -0.29193  -0.00054  -0.00526  -0.03092  -0.02999  -0.32192
   D155       1.74533  -0.00035  -0.00507  -0.02735  -0.02692   1.71841
   D156      -2.35475  -0.00056  -0.00476  -0.03167  -0.03008  -2.38483
   D157      -0.31749  -0.00037  -0.00456  -0.02811  -0.02702  -0.34450
   D158       1.85456  -0.00032  -0.00419  -0.03292  -0.03052   1.82405
   D159      -2.39136  -0.00013  -0.00399  -0.02935  -0.02745  -2.41881
   D160       1.79893  -0.00022   0.00209   0.01020   0.01042   1.80934
   D161      -0.39648   0.00069   0.00426   0.01566   0.01684  -0.37964
   D162      -1.67836  -0.00064   0.00457   0.01032   0.01275  -1.66562
   D163       0.57437   0.00069   0.00583   0.01758   0.01980   0.59418
         Item               Value     Threshold  Converged?
 Maximum Force            0.001700     0.000450     NO 
 RMS     Force            0.000313     0.000300     NO 
 Maximum Displacement     0.106473     0.001800     NO 
 RMS     Displacement     0.023847     0.001200     NO 
 Predicted change in Energy=-1.677249D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.108900   -2.786699    2.926026
      2          6           0       -2.450714   -3.722239    1.874536
      3          6           0       -1.223494   -3.096295    1.277142
      4          6           0       -1.083116   -2.207093    0.224817
      5          7           0        0.063788   -3.229758    1.817379
      6          6           0        0.929287   -2.439213    1.108039
      7          7           0        0.259613   -1.793267    0.136768
      8          6           0       -4.602729    0.116279    0.965405
      9          6           0       -5.086595    0.870036   -0.294327
     10          6           0       -4.896557    0.080942   -1.610666
     11          6           0       -3.436627   -0.175222   -1.957269
     12          8           0       -2.642501    0.881962   -2.042710
     13          8           0       -3.000924   -1.372882   -2.145167
     14          6           0       -1.744176    4.072425    2.739500
     15          6           0       -1.526131    4.357306    1.230408
     16          6           0       -0.528602    3.409306    0.633866
     17          6           0       -0.693238    2.240177   -0.088523
     18          7           0        0.854544    3.516389    0.851392
     19          6           0        1.478429    2.440224    0.281478
     20          7           0        0.563494    1.635906   -0.289306
     21          6           0        5.508467    0.123080    2.292427
     22          6           0        6.024427   -0.172635    0.863593
     23          6           0        4.900953   -0.289234   -0.128425
     24          6           0        3.530671   -0.250675    0.055888
     25          7           0        5.067076   -0.453932   -1.513108
     26          6           0        3.832101   -0.502957   -2.111543
     27          7           0        2.873814   -0.380121   -1.181640
     28         30           0        0.795280   -0.247806   -1.152546
     29          1           0       -4.015350   -3.249150    3.335273
     30          1           0       -3.387611   -1.832895    2.471228
     31          1           0       -2.427972   -2.583733    3.762996
     32          1           0       -3.166574   -3.928735    1.070762
     33          1           0       -2.206502   -4.690131    2.334397
     34          1           0       -1.839423   -1.878587   -0.475007
     35          1           0        0.313052   -3.830763    2.593467
     36          1           0        1.987874   -2.382605    1.299525
     37          1           0       -3.509109   -0.001493    0.969052
     38          1           0       -5.053522   -0.884427    1.010596
     39          1           0       -4.886817    0.656311    1.878267
     40          1           0       -6.157398    1.097112   -0.188641
     41          1           0       -4.561038    1.830564   -0.385864
     42          1           0       -5.413617   -0.883725   -1.565225
     43          1           0       -5.330946    0.664294   -2.435620
     44          1           0       -2.063584    3.035131    2.895305
     45          1           0       -2.520018    4.733674    3.142529
     46          1           0       -0.827236    4.241223    3.319925
     47          1           0       -2.475439    4.248290    0.694684
     48          1           0       -1.204396    5.399212    1.089825
     49          1           0       -1.600936    1.825147   -0.506974
     50          1           0        1.314495    4.278979    1.333221
     51          1           0        2.545473    2.293537    0.278030
     52          1           0        4.944118    1.062675    2.327911
     53          1           0        4.866169   -0.684709    2.664825
     54          1           0        6.353542    0.216277    2.982332
     55          1           0        6.608793   -1.104375    0.871284
     56          1           0        6.715624    0.623443    0.547931
     57          1           0        2.985072   -0.130591    0.977088
     58          1           0        5.954837   -0.527281   -1.996719
     59          1           0        3.675214   -0.623930   -3.171735
     60          8           0       -0.566450   -0.301681   -2.547227
     61          1           0       -1.126830   -1.111757   -2.683372
     62          1           0       -1.386387    0.426409   -2.428694
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1694666      0.0985931      0.0852697
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3035.7898939736 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75862.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001280   -0.000208   -0.000797 Ang=   0.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45940724     A.U. after   10 cycles
            NFock= 10  Conv=0.96D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75862.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000163481   -0.000245329    0.000202367
      3        6          -0.000110599    0.000602443   -0.000694356
      4        6           0.000137877   -0.000236715    0.000483989
      5        7           0.000623482    0.000299855   -0.000150836
      6        6           0.000141042   -0.000326311    0.000524644
      7        7          -0.001102109   -0.000591649    0.000412560
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000619375    0.001532545    0.000947423
     10        6          -0.000016068   -0.000267649   -0.001848256
     11        6          -0.000134002   -0.001372941    0.000035926
     12        8           0.002205407    0.000875471   -0.000544141
     13        8          -0.000779408    0.000842795    0.000620748
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000025583    0.000618229   -0.000436936
     16        6           0.000379044   -0.000355902   -0.000264374
     17        6           0.000465525   -0.000180193    0.000644262
     18        7          -0.000163337   -0.000215500   -0.000266165
     19        6          -0.000341198    0.000345563   -0.000098098
     20        7          -0.000105472    0.000136811   -0.000162304
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000489790   -0.000301890    0.000540100
     23        6          -0.001157403    0.000051539   -0.000418806
     24        6           0.000341236    0.000047137   -0.000217447
     25        7          -0.000658300   -0.000056551    0.000084076
     26        6           0.000057430   -0.000376899    0.000117478
     27        7           0.000377532    0.000000420   -0.000016103
     28       30           0.000497299    0.000508493    0.000382390
     29        1           0.000210243   -0.000125346   -0.000185159
     30        1          -0.000044459    0.000140977    0.000090661
     31        1           0.000041006   -0.000070704   -0.000057828
     32        1           0.000238490    0.000360160    0.000187558
     33        1           0.000069814    0.000135648   -0.000068936
     34        1          -0.000197170    0.000124641   -0.000398793
     35        1           0.000082572    0.000079261   -0.000041457
     36        1           0.000007344   -0.000017044    0.000058231
     37        1          -0.000582229   -0.000011109   -0.000730533
     38        1          -0.000097404    0.000133392    0.000325982
     39        1           0.000198830    0.000110024    0.000089924
     40        1           0.000565030    0.000084078    0.000333677
     41        1          -0.000465908   -0.000131963    0.000560191
     42        1           0.000113519   -0.000028940   -0.000158752
     43        1          -0.000023824   -0.000681631    0.000316783
     44        1          -0.000032936    0.000253691    0.000144658
     45        1           0.000052619    0.000009488    0.000189013
     46        1          -0.000138981   -0.000329296   -0.000029048
     47        1           0.000414726   -0.000284749   -0.000008217
     48        1          -0.000160051   -0.000245722   -0.000044397
     49        1           0.000027233    0.000032840   -0.000219856
     50        1           0.000014135   -0.000048470   -0.000021524
     51        1          -0.000054895   -0.000095072    0.000016551
     52        1          -0.000043380    0.000246683   -0.000135144
     53        1           0.000120629   -0.000060232   -0.000446089
     54        1           0.000076941   -0.000011199    0.000064174
     55        1           0.000165679    0.000098578    0.000335074
     56        1          -0.000480685   -0.000171136    0.000549169
     57        1           0.000156042    0.000208083   -0.000110935
     58        1          -0.000128505    0.000092205    0.000022720
     59        1          -0.000048145    0.000137430    0.000004921
     60        8           0.000893829   -0.000046235    0.000349483
     61        1           0.001871042   -0.001062633   -0.001984301
     62        1          -0.003471650    0.000375353    0.001054215
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003471650 RMS     0.000539744

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002221621 RMS     0.000328499
 Search for a local minimum.
 Step number   9 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9
 DE= -1.98D-04 DEPred=-1.68D-04 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 1.94D-01 DXNew= 2.0182D+00 5.8311D-01
 Trust test= 1.18D+00 RLast= 1.94D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00118   0.00190   0.00231   0.00233   0.00335
     Eigenvalues ---    0.00397   0.00460   0.00687   0.00803   0.00845
     Eigenvalues ---    0.00939   0.01087   0.01295   0.01388   0.01396
     Eigenvalues ---    0.01449   0.01479   0.01553   0.01714   0.01760
     Eigenvalues ---    0.01836   0.01872   0.01905   0.01911   0.01919
     Eigenvalues ---    0.01964   0.01989   0.02079   0.02141   0.02237
     Eigenvalues ---    0.02285   0.02299   0.02310   0.02863   0.03137
     Eigenvalues ---    0.03494   0.03914   0.04166   0.04184   0.04362
     Eigenvalues ---    0.04670   0.04750   0.04961   0.05112   0.05320
     Eigenvalues ---    0.05340   0.05390   0.05397   0.05419   0.05432
     Eigenvalues ---    0.05488   0.05511   0.05525   0.05528   0.05561
     Eigenvalues ---    0.05614   0.07070   0.08007   0.08597   0.09188
     Eigenvalues ---    0.09222   0.09347   0.09558   0.09756   0.11000
     Eigenvalues ---    0.11314   0.12134   0.12370   0.12598   0.12741
     Eigenvalues ---    0.12810   0.12847   0.13422   0.14100   0.14671
     Eigenvalues ---    0.15740   0.15925   0.15968   0.15973   0.15989
     Eigenvalues ---    0.15990   0.15994   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16025   0.16051
     Eigenvalues ---    0.16378   0.16627   0.16967   0.18865   0.20378
     Eigenvalues ---    0.21624   0.21842   0.22199   0.22443   0.22768
     Eigenvalues ---    0.22851   0.22911   0.23129   0.23474   0.23556
     Eigenvalues ---    0.23811   0.24584   0.24777   0.24902   0.25935
     Eigenvalues ---    0.26493   0.26970   0.27415   0.27735   0.29138
     Eigenvalues ---    0.30591   0.31908   0.32053   0.32510   0.33040
     Eigenvalues ---    0.33836   0.33858   0.33908   0.33924   0.33943
     Eigenvalues ---    0.33972   0.34003   0.34020   0.34040   0.34056
     Eigenvalues ---    0.34112   0.34153   0.34227   0.34257   0.34276
     Eigenvalues ---    0.34286   0.34303   0.34342   0.34362   0.34380
     Eigenvalues ---    0.34405   0.35548   0.35628   0.36207   0.36336
     Eigenvalues ---    0.36375   0.36404   0.38556   0.39175   0.39744
     Eigenvalues ---    0.40295   0.42853   0.43019   0.43341   0.45153
     Eigenvalues ---    0.45468   0.45498   0.45581   0.45631   0.45687
     Eigenvalues ---    0.46035   0.49750   0.50029   0.53167   0.54148
     Eigenvalues ---    0.54659   0.56259   0.60537   0.656411000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-9.56765134D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.06124   -0.60367   -0.39174   -0.14890    0.08306
 Iteration  1 RMS(Cart)=  0.07894287 RMS(Int)=  0.00164701
 Iteration  2 RMS(Cart)=  0.00313271 RMS(Int)=  0.00021427
 Iteration  3 RMS(Cart)=  0.00000100 RMS(Int)=  0.00021427
 Iteration  4 RMS(Cart)=  0.00000530 RMS(Int)=  0.00021428
 New curvilinear step failed, DQL= 1.13D-08 SP=-1.45D-01.
 ITry= 1 IFail=1 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07478964 RMS(Int)=  0.00147583
 Iteration  2 RMS(Cart)=  0.00278797 RMS(Int)=  0.00019360
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00019360
 ITry= 2 IFail=0 DXMaxC= 3.99D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00011   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00008   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00020   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00009   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00052   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00023   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00018   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00002   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00038   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00046   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00005   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661   0.00035   0.00000   0.00000   0.00000   4.33661
    R1        2.93612  -0.00036   0.00211   0.00025   0.00228   2.93840
    R2        2.07267  -0.00018   0.00070  -0.00008   0.00063   2.07330
    R3        2.06514   0.00010  -0.00073  -0.00030  -0.00100   2.06413
    R4        2.07472  -0.00003   0.00040   0.00012   0.00055   2.07527
    R5        2.83758  -0.00026   0.00158   0.00011   0.00168   2.83926
    R6        2.07108  -0.00036   0.00127  -0.00024   0.00106   2.07214
    R7        2.07692  -0.00013   0.00078   0.00009   0.00086   2.07778
    R8        2.61696  -0.00070   0.00181   0.00013   0.00188   2.61885
    R9        2.65018   0.00043   0.00022   0.00059   0.00077   2.65095
   R10        2.66037  -0.00053   0.00175   0.00005   0.00179   2.66216
   R11        2.04376   0.00043  -0.00193   0.00011  -0.00182   2.04194
   R12        2.58914  -0.00083   0.00162  -0.00050   0.00120   2.59034
   R13        1.91381  -0.00006   0.00028   0.00001   0.00028   1.91409
   R14        2.54172   0.00022   0.00014   0.00007   0.00022   2.54194
   R15        2.03572   0.00002   0.00004  -0.00002   0.00003   2.03574
   R16        3.93577   0.00010   0.00200   0.00071   0.00262   3.93839
   R17        2.92096  -0.00005  -0.00036  -0.00213  -0.00241   2.91854
   R18        2.07860  -0.00058   0.00124  -0.00038   0.00115   2.07976
   R19        2.07584  -0.00007   0.00067   0.00038   0.00099   2.07683
   R20        2.07497   0.00007  -0.00009   0.00015  -0.00010   2.07486
   R21        2.92238   0.00222  -0.01053  -0.00077  -0.01109   2.91129
   R22        2.07814  -0.00050   0.00227   0.00015   0.00242   2.08056
   R23        2.07629  -0.00037   0.00052  -0.00060  -0.00002   2.07628
   R24        2.87658   0.00085  -0.00224   0.00160  -0.00053   2.87605
   R25        2.07009  -0.00003   0.00086   0.00060   0.00142   2.07151
   R26        2.07831  -0.00059   0.00291   0.00065   0.00350   2.08181
   R27        2.50385   0.00091   0.00085   0.00354   0.00387   2.50772
   R28        2.43440  -0.00031  -0.00299  -0.00403  -0.00681   2.42759
   R29        2.62824  -0.00151  -0.02431  -0.03679  -0.05715   2.57109
   R30        3.71757   0.00119   0.05960   0.08763   0.13860   3.85617
   R31        2.93124   0.00072  -0.00108   0.00041  -0.00080   2.93044
   R32        2.07205  -0.00021   0.00086  -0.00005   0.00073   2.07279
   R33        2.07148   0.00004   0.00021   0.00028   0.00052   2.07200
   R34        2.07540  -0.00018   0.00044  -0.00008   0.00045   2.07585
   R35        2.83435   0.00012   0.00018   0.00050   0.00057   2.83492
   R36        2.07015  -0.00032   0.00080  -0.00023   0.00059   2.07075
   R37        2.07771  -0.00027   0.00158   0.00015   0.00172   2.07943
   R38        2.61563  -0.00030   0.00082  -0.00025   0.00045   2.61607
   R39        2.65362  -0.00036   0.00180   0.00050   0.00230   2.65592
   R40        2.66232  -0.00058   0.00134  -0.00035   0.00095   2.66327
   R41        2.04516   0.00005  -0.00057  -0.00010  -0.00065   2.04450
   R42        2.58566  -0.00043   0.00172   0.00034   0.00209   2.58774
   R43        1.91344  -0.00004   0.00030   0.00006   0.00036   1.91380
   R44        2.54225  -0.00029   0.00066  -0.00011   0.00056   2.54281
   R45        2.03540  -0.00004   0.00038   0.00015   0.00052   2.03591
   R46        3.94010  -0.00041  -0.00034  -0.00418  -0.00420   3.93590
   R47        2.92464  -0.00097   0.00074  -0.00376  -0.00272   2.92192
   R48        2.07232   0.00023   0.00045   0.00089   0.00139   2.07371
   R49        2.07332  -0.00017   0.00025   0.00002   0.00043   2.07375
   R50        2.06906   0.00010   0.00002   0.00017  -0.00008   2.06898
   R51        2.84081   0.00094  -0.00315   0.00020  -0.00271   2.83810
   R52        2.07843   0.00001   0.00118   0.00056   0.00169   2.08012
   R53        2.07967  -0.00057   0.00188  -0.00009   0.00180   2.08147
   R54        2.61379  -0.00066   0.00117  -0.00038   0.00119   2.61498
   R55        2.65375  -0.00008   0.00062   0.00011   0.00051   2.65426
   R56        2.65887  -0.00018   0.00145   0.00034   0.00220   2.66107
   R57        2.03592  -0.00016   0.00057   0.00001   0.00059   2.03650
   R58        2.59498  -0.00044   0.00164   0.00003   0.00146   2.59644
   R59        1.91542  -0.00013   0.00043   0.00001   0.00044   1.91586
   R60        2.53401  -0.00048   0.00083  -0.00014   0.00079   2.53480
   R61        2.03815  -0.00001   0.00017   0.00004   0.00022   2.03837
   R62        3.93619  -0.00027   0.00199  -0.00067   0.00168   3.93787
   R63        3.68489   0.00047  -0.00106   0.00038  -0.00058   3.68431
   R64        1.87910   0.00038  -0.00648  -0.00599  -0.01162   1.86748
   R65        2.08424   0.00186   0.00668   0.01455   0.02014   2.10438
    A1        1.92701  -0.00037   0.00249  -0.00061   0.00196   1.92897
    A2        1.93042   0.00030  -0.00168   0.00084  -0.00090   1.92952
    A3        1.94389  -0.00013   0.00047  -0.00054  -0.00002   1.94387
    A4        1.88862   0.00007  -0.00025   0.00060   0.00030   1.88893
    A5        1.88186   0.00017  -0.00038  -0.00017  -0.00057   1.88129
    A6        1.89029  -0.00004  -0.00069  -0.00010  -0.00080   1.88950
    A7        1.94385   0.00041  -0.00064   0.00011  -0.00053   1.94332
    A8        1.91036  -0.00012   0.00131   0.00084   0.00204   1.91240
    A9        1.91902  -0.00010  -0.00123  -0.00106  -0.00218   1.91685
   A10        1.89715  -0.00021   0.00201   0.00013   0.00211   1.89927
   A11        1.93047  -0.00015  -0.00118  -0.00095  -0.00205   1.92842
   A12        1.86092   0.00016  -0.00015   0.00100   0.00075   1.86167
   A13        2.28211  -0.00011   0.00311   0.00256   0.00536   2.28747
   A14        2.16188  -0.00014  -0.00238  -0.00304  -0.00504   2.15684
   A15        1.83463   0.00026  -0.00085   0.00030  -0.00059   1.83404
   A16        1.91023  -0.00035   0.00117  -0.00067   0.00060   1.91083
   A17        2.23427   0.00030  -0.00124   0.00100  -0.00034   2.23393
   A18        2.13794   0.00004   0.00008  -0.00041  -0.00030   2.13764
   A19        1.90233  -0.00006   0.00004  -0.00002   0.00001   1.90234
   A20        2.18658   0.00013  -0.00076  -0.00005  -0.00080   2.18578
   A21        2.19405  -0.00007   0.00072   0.00011   0.00081   2.19486
   A22        1.91393  -0.00032   0.00119  -0.00021   0.00098   1.91491
   A23        2.16403   0.00010  -0.00014   0.00024   0.00007   2.16410
   A24        2.20482   0.00022  -0.00115  -0.00013  -0.00127   2.20355
   A25        1.86350   0.00048  -0.00151   0.00071  -0.00090   1.86260
   A26        2.09688  -0.00016   0.00389   0.00376   0.00711   2.10399
   A27        2.31222  -0.00032  -0.00331  -0.00567  -0.00834   2.30388
   A28        1.94567  -0.00097   0.00533  -0.00224   0.00322   1.94889
   A29        1.92762   0.00043  -0.00334  -0.00037  -0.00362   1.92401
   A30        1.93556   0.00022  -0.00044   0.00053   0.00016   1.93572
   A31        1.88635   0.00018   0.00067   0.00170   0.00206   1.88840
   A32        1.88298   0.00035  -0.00226   0.00006  -0.00228   1.88070
   A33        1.88353  -0.00018  -0.00005   0.00044   0.00046   1.88400
   A34        1.98933  -0.00108   0.00144  -0.00351  -0.00133   1.98800
   A35        1.90412   0.00002  -0.00040  -0.00216  -0.00259   1.90153
   A36        1.92247   0.00014  -0.00019  -0.00170  -0.00172   1.92075
   A37        1.88265   0.00079  -0.00339   0.00457   0.00062   1.88327
   A38        1.89271   0.00049  -0.00264   0.00150  -0.00140   1.89131
   A39        1.86842  -0.00031   0.00542   0.00176   0.00705   1.87547
   A40        1.97963  -0.00009   0.00179   0.00424   0.00636   1.98599
   A41        1.93481   0.00005   0.00307   0.00295   0.00556   1.94037
   A42        1.89578   0.00026  -0.00035   0.00247   0.00165   1.89743
   A43        1.89014  -0.00012  -0.00030  -0.00288  -0.00310   1.88704
   A44        1.87264   0.00009  -0.00367  -0.00248  -0.00622   1.86642
   A45        1.88786  -0.00019  -0.00088  -0.00493  -0.00524   1.88262
   A46        2.04343   0.00036  -0.00420  -0.00215  -0.00588   2.03756
   A47        2.11069   0.00000   0.00359   0.00324   0.00667   2.11736
   A48        2.12901  -0.00036   0.00075  -0.00101  -0.00076   2.12825
   A49        1.87324  -0.00044   0.00025   0.00141   0.00148   1.87472
   A50        1.81183   0.00086  -0.00204  -0.00193  -0.00425   1.80758
   A51        1.93150   0.00017  -0.00033  -0.00037  -0.00060   1.93090
   A52        1.92453   0.00020  -0.00164   0.00015  -0.00151   1.92302
   A53        1.94828   0.00011  -0.00066   0.00001  -0.00066   1.94761
   A54        1.88835  -0.00018   0.00023  -0.00013   0.00012   1.88848
   A55        1.88969  -0.00022   0.00323   0.00043   0.00363   1.89331
   A56        1.87958  -0.00011  -0.00073  -0.00008  -0.00089   1.87869
   A57        1.94373   0.00045  -0.00184   0.00033  -0.00166   1.94207
   A58        1.91313  -0.00004   0.00064  -0.00075  -0.00007   1.91306
   A59        1.91726  -0.00005  -0.00185   0.00003  -0.00172   1.91554
   A60        1.89540  -0.00032   0.00298  -0.00063   0.00245   1.89785
   A61        1.93209  -0.00017  -0.00063   0.00015  -0.00048   1.93161
   A62        1.86017   0.00009   0.00090   0.00088   0.00168   1.86185
   A63        2.29474   0.00000   0.00003  -0.00044  -0.00056   2.29418
   A64        2.14752   0.00000  -0.00028   0.00041   0.00024   2.14776
   A65        1.83632   0.00001  -0.00027  -0.00005  -0.00032   1.83601
   A66        1.90770   0.00000   0.00011   0.00007   0.00021   1.90791
   A67        2.24654   0.00008   0.00123   0.00140   0.00247   2.24901
   A68        2.12771  -0.00008  -0.00112  -0.00164  -0.00261   2.12510
   A69        1.90141  -0.00005   0.00013  -0.00007   0.00005   1.90146
   A70        2.18778   0.00006  -0.00055   0.00000  -0.00055   2.18723
   A71        2.19375  -0.00001   0.00038   0.00002   0.00040   2.19415
   A72        1.91437   0.00002  -0.00040  -0.00028  -0.00072   1.91365
   A73        2.16538   0.00007   0.00006   0.00039   0.00044   2.16582
   A74        2.20306  -0.00009   0.00024  -0.00015   0.00012   2.20318
   A75        1.86478   0.00002   0.00039   0.00037   0.00077   1.86555
   A76        2.14799   0.00000  -0.00163  -0.00168  -0.00347   2.14452
   A77        2.26556  -0.00002   0.00141   0.00109   0.00267   2.26823
   A78        1.94459  -0.00012   0.00114  -0.00054   0.00060   1.94519
   A79        1.94750  -0.00060   0.00201  -0.00206   0.00010   1.94759
   A80        1.91844   0.00014  -0.00065  -0.00012  -0.00060   1.91784
   A81        1.89502   0.00033  -0.00152   0.00100  -0.00082   1.89420
   A82        1.87956   0.00006  -0.00277  -0.00053  -0.00317   1.87639
   A83        1.87616   0.00023   0.00164   0.00242   0.00388   1.88004
   A84        1.95509  -0.00014  -0.00044  -0.00209  -0.00164   1.95345
   A85        1.90979  -0.00011   0.00028  -0.00002   0.00006   1.90985
   A86        1.91344  -0.00036   0.00348  -0.00234   0.00114   1.91458
   A87        1.91344   0.00032  -0.00401   0.00211  -0.00229   1.91115
   A88        1.91368   0.00022   0.00040   0.00116   0.00126   1.91494
   A89        1.85574   0.00008   0.00034   0.00137   0.00164   1.85739
   A90        2.27876  -0.00007   0.00055  -0.00066   0.00063   2.27939
   A91        2.17897   0.00023  -0.00112   0.00046  -0.00128   2.17768
   A92        1.82539  -0.00017   0.00057   0.00017   0.00063   1.82603
   A93        1.92062   0.00003  -0.00015  -0.00010  -0.00018   1.92044
   A94        2.23795  -0.00011  -0.00048  -0.00078  -0.00124   2.23671
   A95        2.12455   0.00008   0.00069   0.00094   0.00148   2.12604
   A96        1.90446   0.00021  -0.00066  -0.00006  -0.00064   1.90382
   A97        2.19266  -0.00007   0.00016   0.00015   0.00026   2.19292
   A98        2.18606  -0.00014   0.00050  -0.00009   0.00038   2.18644
   A99        1.91476  -0.00022   0.00060  -0.00003   0.00091   1.91567
   A100       2.16905   0.00016  -0.00044   0.00015  -0.00048   2.16857
   A101       2.19937   0.00006  -0.00015  -0.00012  -0.00043   2.19894
   A102       1.85953   0.00015  -0.00037   0.00006  -0.00072   1.85881
   A103       2.03502   0.00000   0.00230   0.00327   0.00531   2.04033
   A104       2.38712  -0.00014  -0.00014  -0.00154  -0.00307   2.38405
   A105       1.96655  -0.00011  -0.00053  -0.00235  -0.00270   1.96385
   A106       1.79073   0.00001  -0.00252  -0.00212  -0.00428   1.78644
   A107       1.81590   0.00009   0.00227   0.00208   0.00417   1.82008
   A108       1.74579   0.00001   0.00214   0.00466   0.00659   1.75239
   A109       1.81672   0.00010  -0.00012   0.00120   0.00091   1.81762
   A110       2.32556  -0.00013  -0.00137  -0.00397  -0.00527   2.32029
   A111       2.11062   0.00059   0.00929   0.01141   0.01952   2.13013
   A112       2.00871  -0.00060  -0.01568  -0.01662  -0.03063   1.97808
   A113       1.70475   0.00015   0.00644   0.00749   0.01371   1.71846
   A114       2.22376  -0.00133  -0.02273  -0.03725  -0.05545   2.16831
   A115       2.73248   0.00113   0.01908   0.02693   0.04380   2.77628
    D1        3.11928   0.00002  -0.00324  -0.00421  -0.00703   3.11226
    D2        1.02098   0.00010  -0.00620  -0.00500  -0.01068   1.01031
    D3       -1.01770   0.00004  -0.00606  -0.00609  -0.01152  -1.02922
    D4        1.02936  -0.00003  -0.00346  -0.00511  -0.00808   1.02127
    D5       -1.06894   0.00006  -0.00642  -0.00589  -0.01173  -1.08067
    D6       -3.10762  -0.00001  -0.00629  -0.00698  -0.01258  -3.12020
    D7       -1.07373  -0.00010  -0.00177  -0.00519  -0.00645  -1.08018
    D8        3.11116  -0.00002  -0.00472  -0.00597  -0.01010   3.10106
    D9        1.07247  -0.00008  -0.00459  -0.00707  -0.01095   1.06153
   D10       -1.47517  -0.00009  -0.00810  -0.02384  -0.02952  -1.50469
   D11        1.54796  -0.00002  -0.00960  -0.02614  -0.03310   1.51487
   D12        0.63090  -0.00013  -0.00556  -0.02264  -0.02592   0.60497
   D13       -2.62915  -0.00005  -0.00706  -0.02495  -0.02950  -2.65866
   D14        2.66838  -0.00014  -0.00523  -0.02189  -0.02493   2.64345
   D15       -0.59167  -0.00007  -0.00673  -0.02420  -0.02851  -0.62018
   D16        3.02647   0.00012  -0.00139   0.00104  -0.00043   3.02604
   D17       -0.15640  -0.00002  -0.00062  -0.00099  -0.00150  -0.15790
   D18       -0.01330   0.00007   0.00004   0.00323   0.00298  -0.01032
   D19        3.08701  -0.00007   0.00081   0.00120   0.00192   3.08893
   D20       -3.04403  -0.00007   0.00264   0.00270   0.00502  -3.03901
   D21        0.11968  -0.00005   0.00317   0.00085   0.00392   0.12360
   D22        0.00469  -0.00003   0.00173   0.00110   0.00268   0.00738
   D23       -3.11477  -0.00001   0.00226  -0.00075   0.00158  -3.11319
   D24        0.01719  -0.00008  -0.00181  -0.00643  -0.00761   0.00958
   D25       -2.98732  -0.00006   0.00472   0.00179   0.00637  -2.98094
   D26       -3.08584   0.00004  -0.00249  -0.00457  -0.00662  -3.09246
   D27        0.19284   0.00006   0.00404   0.00364   0.00737   0.20021
   D28        0.00602  -0.00002  -0.00295  -0.00523  -0.00765  -0.00163
   D29       -3.10662   0.00001   0.00043  -0.00143  -0.00082  -3.10744
   D30        3.12537  -0.00004  -0.00350  -0.00338  -0.00657   3.11880
   D31        0.01273   0.00000  -0.00012   0.00043   0.00027   0.01300
   D32       -0.01405   0.00006   0.00291   0.00707   0.00927  -0.00477
   D33        2.96661   0.00007  -0.00396  -0.00139  -0.00510   2.96151
   D34        3.09775   0.00002  -0.00055   0.00317   0.00227   3.10002
   D35       -0.20478   0.00003  -0.00741  -0.00530  -0.01210  -0.21688
   D36        1.49562   0.00012   0.01652   0.01684   0.03158   1.52720
   D37       -2.92595   0.00009   0.01750   0.02025   0.03599  -2.88995
   D38       -0.46117   0.00000   0.01563   0.01533   0.02941  -0.43176
   D39       -1.46762   0.00006   0.02461   0.02660   0.04842  -1.41919
   D40        0.39401   0.00004   0.02559   0.03000   0.05283   0.44684
   D41        2.85878  -0.00005   0.02372   0.02508   0.04625   2.90503
   D42        1.18136  -0.00033   0.01311  -0.00549   0.00818   1.18955
   D43       -2.99656  -0.00003   0.00944  -0.00353   0.00623  -2.99034
   D44       -0.95046  -0.00031   0.01566  -0.00365   0.01225  -0.93822
   D45       -0.91604  -0.00020   0.01099  -0.00591   0.00590  -0.91014
   D46        1.18922   0.00010   0.00732  -0.00395   0.00394   1.19316
   D47       -3.04787  -0.00018   0.01354  -0.00407   0.00996  -3.03790
   D48       -3.00331  -0.00039   0.01353  -0.00656   0.00757  -2.99575
   D49       -0.89806  -0.00009   0.00985  -0.00460   0.00561  -0.89244
   D50        1.14804  -0.00037   0.01607  -0.00473   0.01163   1.15968
   D51       -1.12923   0.00012  -0.00158  -0.00748  -0.00859  -1.13782
   D52        1.00159  -0.00007   0.00164  -0.00597  -0.00381   0.99778
   D53        3.07354  -0.00011   0.00216  -0.00872  -0.00590   3.06764
   D54        3.03674   0.00024   0.00041  -0.00574  -0.00489   3.03186
   D55       -1.11563   0.00005   0.00364  -0.00422  -0.00010  -1.11573
   D56        0.95632   0.00001   0.00416  -0.00697  -0.00219   0.95413
   D57        1.01889  -0.00007  -0.00280  -0.01097  -0.01277   1.00612
   D58       -3.13348  -0.00026   0.00043  -0.00946  -0.00798  -3.14146
   D59       -1.06153  -0.00030   0.00095  -0.01221  -0.01008  -1.07160
   D60       -0.97338  -0.00020   0.05345   0.05960   0.10703  -0.86636
   D61        2.15752  -0.00018   0.06270   0.06797   0.12412   2.28163
   D62       -3.12885  -0.00011   0.04847   0.05503   0.09779  -3.03106
   D63        0.00204  -0.00009   0.05772   0.06339   0.11488   0.11693
   D64        1.12025   0.00013   0.05158   0.06358   0.10871   1.22896
   D65       -2.03203   0.00015   0.06083   0.07195   0.12580  -1.90624
   D66       -3.09211  -0.00015   0.01049   0.01144   0.02065  -3.07146
   D67        0.06030  -0.00018   0.00111   0.00295   0.00340   0.06370
   D68        3.07138  -0.00018  -0.00703  -0.01522  -0.02151   3.04987
   D69       -0.08144  -0.00015   0.00261  -0.00645  -0.00356  -0.08499
   D70       -0.41507   0.00002  -0.01899  -0.02178  -0.03904  -0.45411
   D71        0.32165   0.00024  -0.01464   0.00656  -0.00784   0.31381
   D72       -0.99249   0.00000   0.04065  -0.02103   0.02176  -0.97073
   D73        1.10536  -0.00013   0.04363  -0.02211   0.02371   1.12908
   D74       -3.13945  -0.00007   0.04402  -0.02146   0.02471  -3.11474
   D75       -3.08117  -0.00001   0.04164  -0.02072   0.02296  -3.05821
   D76       -0.98331  -0.00014   0.04462  -0.02180   0.02491  -0.95840
   D77        1.05506  -0.00008   0.04501  -0.02116   0.02590   1.08096
   D78        1.11350  -0.00008   0.04408  -0.02073   0.02551   1.13901
   D79       -3.07183  -0.00021   0.04706  -0.02181   0.02746  -3.04437
   D80       -1.03345  -0.00015   0.04745  -0.02116   0.02845  -1.00500
   D81        1.70678  -0.00003  -0.00603  -0.01167  -0.01665   1.69013
   D82       -1.31579  -0.00010   0.00096  -0.01061  -0.00869  -1.32449
   D83       -0.40151  -0.00006  -0.00763  -0.01053  -0.01713  -0.41863
   D84        2.85911  -0.00013  -0.00064  -0.00947  -0.00918   2.84994
   D85       -2.43797   0.00011  -0.01013  -0.01130  -0.02034  -2.45831
   D86        0.82265   0.00005  -0.00314  -0.01025  -0.01239   0.81026
   D87       -3.02278  -0.00010   0.00798  -0.00055   0.00750  -3.01528
   D88        0.17212   0.00004   0.00327   0.00321   0.00615   0.17827
   D89        0.01548  -0.00005   0.00190  -0.00144   0.00063   0.01611
   D90       -3.07281   0.00010  -0.00280   0.00233  -0.00072  -3.07353
   D91        3.04318   0.00008  -0.00674   0.00010  -0.00668   3.03650
   D92       -0.12163   0.00006  -0.00824  -0.00263  -0.01063  -0.13226
   D93       -0.00609   0.00003  -0.00134   0.00095  -0.00048  -0.00657
   D94        3.11229   0.00001  -0.00284  -0.00178  -0.00443   3.10786
   D95       -0.01940   0.00005  -0.00180   0.00141  -0.00057  -0.01997
   D96        3.02583   0.00002  -0.00002  -0.00074  -0.00071   3.02512
   D97        3.07320  -0.00008   0.00261  -0.00195   0.00084   3.07405
   D98       -0.16475  -0.00011   0.00440  -0.00410   0.00070  -0.16405
   D99       -0.00599   0.00001   0.00026  -0.00009   0.00015  -0.00583
   D100       3.10798   0.00002  -0.00371  -0.00188  -0.00538   3.10259
   D101      -3.12427   0.00002   0.00178   0.00265   0.00414  -3.12013
   D102      -0.01030   0.00003  -0.00219   0.00086  -0.00140  -0.01170
   D103       0.01538  -0.00003   0.00093  -0.00079   0.00024   0.01562
   D104      -3.02107   0.00000  -0.00078   0.00177   0.00087  -3.02020
   D105      -3.09784  -0.00005   0.00500   0.00103   0.00592  -3.09192
   D106       0.14889  -0.00001   0.00330   0.00359   0.00656   0.15545
   D107      -1.29610   0.00007   0.01980   0.03482   0.05120  -1.24490
   D108       3.09692   0.00009   0.02175   0.03566   0.05364  -3.13263
   D109       0.66019   0.00019   0.02216   0.03688   0.05539   0.71558
   D110       1.72534   0.00003   0.02189   0.03204   0.05077   1.77611
   D111      -0.16483   0.00005   0.02384   0.03288   0.05322  -0.11161
   D112      -2.60156   0.00014   0.02425   0.03410   0.05497  -2.54659
   D113      -1.04430   0.00013   0.02967  -0.02221   0.00986  -1.03444
   D114       3.11317  -0.00010   0.03484  -0.02348   0.01380   3.12697
   D115       1.08427   0.00007   0.03230  -0.02378   0.01114   1.09541
   D116       1.07707   0.00005   0.02993  -0.02276   0.00930   1.08636
   D117      -1.04865  -0.00019   0.03510  -0.02403   0.01324  -1.03541
   D118      -3.07755  -0.00002   0.03256  -0.02433   0.01058  -3.06697
   D119      -3.12641   0.00004   0.03283  -0.02112   0.01382  -3.11259
   D120       1.03106  -0.00019   0.03800  -0.02239   0.01776   1.04882
   D121      -0.99784  -0.00002   0.03546  -0.02270   0.01510  -0.98274
   D122      -0.07259  -0.00012   0.05175   0.06008   0.10580   0.03321
   D123       3.05471  -0.00015   0.05286   0.05589   0.10313  -3.12534
   D124       2.05103  -0.00013   0.04903   0.06012   0.10320   2.15423
   D125      -1.10485  -0.00017   0.05014   0.05593   0.10053  -1.00432
   D126      -2.20102   0.00028   0.04735   0.06366   0.10458  -2.09644
   D127       0.92628   0.00024   0.04846   0.05946   0.10192   1.02820
   D128       3.12360   0.00003  -0.00245   0.00277   0.00000   3.12360
   D129      -0.00608   0.00007  -0.00689  -0.00343  -0.01001  -0.01609
   D130      -0.00587   0.00006  -0.00338   0.00632   0.00227  -0.00359
   D131      -3.13556   0.00010  -0.00781   0.00012  -0.00773   3.13990
   D132      -3.12576   0.00000   0.00267  -0.00092   0.00186  -3.12389
   D133       0.01796  -0.00004   0.00179  -0.00003   0.00175   0.01970
   D134       0.00461  -0.00003   0.00354  -0.00422  -0.00022   0.00439
   D135      -3.13486  -0.00007   0.00266  -0.00333  -0.00034  -3.13520
   D136       0.00503  -0.00007   0.00201  -0.00617  -0.00353   0.00149
   D137      -3.08727  -0.00006  -0.02160  -0.03499  -0.05321  -3.14048
   D138       3.13562  -0.00010   0.00608  -0.00046   0.00571   3.14133
   D139       0.04333  -0.00010  -0.01752  -0.02928  -0.04397  -0.00064
   D140      -0.00167  -0.00001  -0.00245   0.00053  -0.00201  -0.00368
   D141       3.14125  -0.00005  -0.00165   0.00053  -0.00125   3.14000
   D142       3.13781   0.00003  -0.00158  -0.00036  -0.00189   3.13592
   D143      -0.00246  -0.00001  -0.00078  -0.00036  -0.00113  -0.00359
   D144      -0.00199   0.00005   0.00030   0.00337   0.00334   0.00135
   D145       3.07522   0.00005   0.03128   0.04123   0.06821  -3.13975
   D146       3.13826   0.00008  -0.00052   0.00337   0.00256   3.14082
   D147      -0.06772   0.00009   0.03046   0.04123   0.06744  -0.00028
   D148      -1.02387  -0.00009  -0.00593  -0.01748  -0.02170  -1.04558
   D149       1.00327  -0.00020  -0.00654  -0.01909  -0.02370   0.97956
   D150       3.10424  -0.00013  -0.00521  -0.01466  -0.01843   3.08581
   D151       2.18675  -0.00010  -0.03903  -0.05798  -0.09126   2.09549
   D152      -2.06930  -0.00021  -0.03964  -0.05958  -0.09326  -2.16256
   D153       0.03168  -0.00014  -0.03831  -0.05515  -0.08799  -0.05632
   D154      -0.32192  -0.00043  -0.04422  -0.06177  -0.09979  -0.42171
   D155       1.71841  -0.00027  -0.04144  -0.05671  -0.09232   1.62609
   D156      -2.38483  -0.00039  -0.04454  -0.06053  -0.09892  -2.48375
   D157      -0.34450  -0.00023  -0.04176  -0.05547  -0.09145  -0.43596
   D158       1.82405  -0.00042  -0.04669  -0.06619  -0.10624   1.71780
   D159      -2.41881  -0.00026  -0.04392  -0.06113  -0.09878  -2.51759
   D160       1.80934  -0.00007   0.00574  -0.00789  -0.00042   1.80892
   D161      -0.37964   0.00024   0.01540   0.00086   0.01660  -0.36304
   D162      -1.66562  -0.00006   0.00951   0.02231   0.02951  -1.63611
   D163       0.59418   0.00044   0.01692   0.03250   0.04602   0.64020
         Item               Value     Threshold  Converged?
 Maximum Force            0.002216     0.000450     NO 
 RMS     Force            0.000330     0.000300     NO 
 Maximum Displacement     0.399179     0.001800     NO 
 RMS     Displacement     0.075542     0.001200     NO 
 Predicted change in Energy=-3.932524D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.132160   -2.736572    2.952838
      2          6           0       -2.448814   -3.680097    1.922974
      3          6           0       -1.225944   -3.043587    1.325586
      4          6           0       -1.079804   -2.193706    0.240743
      5          7           0        0.049273   -3.117973    1.905408
      6          6           0        0.911834   -2.329487    1.189002
      7          7           0        0.254771   -1.748297    0.169260
      8          6           0       -4.595526    0.165883    0.968611
      9          6           0       -5.094906    0.829894   -0.333297
     10          6           0       -4.892577   -0.034565   -1.592339
     11          6           0       -3.431398   -0.280684   -1.939730
     12          8           0       -2.639392    0.783381   -1.978487
     13          8           0       -2.994359   -1.462622   -2.189280
     14          6           0       -1.697967    4.106712    2.713274
     15          6           0       -1.541049    4.373166    1.193695
     16          6           0       -0.543006    3.437986    0.577354
     17          6           0       -0.705400    2.244693   -0.105400
     18          7           0        0.845642    3.585644    0.735934
     19          6           0        1.474656    2.508282    0.171292
     20          7           0        0.558085    1.665790   -0.339326
     21          6           0        5.514545    0.080781    2.301478
     22          6           0        6.029397   -0.193905    0.869606
     23          6           0        4.903648   -0.320793   -0.116378
     24          6           0        3.536359   -0.197168    0.057142
     25          7           0        5.064536   -0.588602   -1.485764
     26          6           0        3.829221   -0.613361   -2.086756
     27          7           0        2.875575   -0.379265   -1.172969
     28         30           0        0.796818   -0.234827   -1.157047
     29          1           0       -4.039194   -3.202086    3.358195
     30          1           0       -3.414310   -1.793098    2.480240
     31          1           0       -2.464381   -2.513120    3.795546
     32          1           0       -3.153922   -3.916658    1.117222
     33          1           0       -2.189761   -4.633588    2.405340
     34          1           0       -1.824581   -1.914683   -0.490720
     35          1           0        0.292740   -3.680769    2.711597
     36          1           0        1.962430   -2.233563    1.407073
     37          1           0       -3.498867    0.074485    0.983299
     38          1           0       -5.025204   -0.840441    1.071146
     39          1           0       -4.894444    0.752490    1.847290
     40          1           0       -6.171183    1.040884   -0.236984
     41          1           0       -4.583250    1.790025   -0.486734
     42          1           0       -5.386804   -1.007473   -1.488271
     43          1           0       -5.344260    0.483608   -2.453212
     44          1           0       -1.965601    3.058861    2.896331
     45          1           0       -2.490698    4.740247    3.128516
     46          1           0       -0.772145    4.330317    3.260572
     47          1           0       -2.506896    4.236031    0.694602
     48          1           0       -1.245986    5.420268    1.028268
     49          1           0       -1.616108    1.793013   -0.475689
     50          1           0        1.304205    4.374955    1.174513
     51          1           0        2.544462    2.389858    0.124463
     52          1           0        4.925593    1.005652    2.345652
     53          1           0        4.895073   -0.745241    2.673216
     54          1           0        6.361272    0.196453    2.985863
     55          1           0        6.626649   -1.118529    0.866391
     56          1           0        6.707529    0.615891    0.557194
     57          1           0        2.996597    0.008135    0.967023
     58          1           0        5.948542   -0.741500   -1.958004
     59          1           0        3.668867   -0.797233   -3.137460
     60          8           0       -0.551438   -0.321429   -2.562697
     61          1           0       -1.058483   -1.148099   -2.752744
     62          1           0       -1.412728    0.363139   -2.390578
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1695547      0.0985046      0.0853597
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3036.0947654980 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20120 LenP2D=   75891.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999948    0.010175    0.000134    0.000287 Ang=   1.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.45984840     A.U. after   12 cycles
            NFock= 12  Conv=0.39D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20120 LenP2D=   75891.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000114224   -0.000120799    0.000410838
      3        6           0.000073853    0.001000027   -0.001011340
      4        6           0.000703938   -0.001182835    0.000787231
      5        7           0.000779549    0.001143278   -0.000274761
      6        6           0.000141019   -0.001591860   -0.000029343
      7        7          -0.001967879   -0.000183480    0.001798113
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001437872    0.002752578    0.002133669
     10        6          -0.000217364   -0.001748816   -0.003615648
     11        6          -0.000756245   -0.000660830   -0.001090692
     12        8           0.003102897    0.001051101   -0.000501797
     13        8          -0.000873755    0.000363064    0.001196734
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000435198    0.001221989   -0.000721121
     16        6           0.001099806   -0.000648914   -0.000384288
     17        6           0.001172538   -0.000096056    0.000975847
     18        7          -0.000500240   -0.000736578   -0.000678319
     19        6          -0.001121147    0.000876906   -0.000152447
     20        7          -0.000260923    0.000482821    0.000166385
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001244638   -0.001064222    0.000463622
     23        6          -0.002065707    0.000229419   -0.001416859
     24        6           0.000560208   -0.000543353   -0.000640873
     25        7          -0.001551497    0.000405915   -0.000021816
     26        6           0.000293888   -0.000434027    0.000458229
     27        7           0.001269909    0.000048372    0.000374227
     28       30           0.000507134    0.000474658    0.000082674
     29        1           0.000468571   -0.000170240   -0.000374689
     30        1          -0.000176809    0.000376985    0.000032071
     31        1          -0.000013168   -0.000151488   -0.000175526
     32        1           0.000556634    0.000583558    0.000479519
     33        1          -0.000107351    0.000223905   -0.000340188
     34        1          -0.000358653    0.000262799   -0.000813849
     35        1           0.000096369    0.000326950   -0.000068728
     36        1          -0.000004317    0.000005314    0.000143734
     37        1          -0.000970979   -0.000184906   -0.001084651
     38        1           0.000073240    0.000402741    0.000639841
     39        1           0.000095333    0.000004623    0.000168204
     40        1           0.001434416    0.000562761    0.000223560
     41        1          -0.001170129   -0.000098553    0.000644450
     42        1          -0.000009655    0.000330898   -0.000309007
     43        1           0.000264846   -0.001200638    0.000839407
     44        1           0.000086510    0.000562141    0.000282149
     45        1           0.000192718   -0.000086814    0.000246934
     46        1          -0.000252412   -0.000756223   -0.000076454
     47        1           0.000759349   -0.000289970   -0.000103862
     48        1          -0.000511961   -0.000792674   -0.000146469
     49        1          -0.000154918    0.000072243   -0.000281606
     50        1           0.000015669   -0.000221311   -0.000041094
     51        1          -0.000182773   -0.000107023    0.000146275
     52        1           0.000214852   -0.000050372   -0.000182435
     53        1           0.000341824    0.000083847   -0.000486538
     54        1          -0.000003174   -0.000239047    0.000246084
     55        1           0.000103691    0.000721084    0.000440440
     56        1          -0.000777231   -0.000700530    0.000678041
     57        1           0.000136073    0.000220306   -0.000403899
     58        1          -0.000328334    0.000224523    0.000082966
     59        1          -0.000037076    0.000017128    0.000083325
     60        8           0.002987089    0.000534668    0.001056942
     61        1           0.001195455   -0.002543410   -0.002420943
     62        1          -0.004560176    0.001418249    0.000921525
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004560176 RMS     0.000909419

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004410300 RMS     0.000575599
 Search for a local minimum.
 Step number  10 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -4.41D-04 DEPred=-3.93D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 5.65D-01 DXNew= 2.0182D+00 1.6959D+00
 Trust test= 1.12D+00 RLast= 5.65D-01 DXMaxT set to 1.70D+00
 ITU=  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00095   0.00185   0.00231   0.00233   0.00314
     Eigenvalues ---    0.00397   0.00440   0.00683   0.00804   0.00843
     Eigenvalues ---    0.00946   0.01082   0.01271   0.01386   0.01397
     Eigenvalues ---    0.01466   0.01475   0.01548   0.01724   0.01758
     Eigenvalues ---    0.01833   0.01868   0.01909   0.01911   0.01920
     Eigenvalues ---    0.01963   0.01996   0.02081   0.02142   0.02242
     Eigenvalues ---    0.02285   0.02300   0.02311   0.02854   0.03115
     Eigenvalues ---    0.03535   0.03910   0.04155   0.04176   0.04340
     Eigenvalues ---    0.04678   0.04802   0.04987   0.05106   0.05319
     Eigenvalues ---    0.05355   0.05377   0.05404   0.05423   0.05441
     Eigenvalues ---    0.05467   0.05510   0.05523   0.05543   0.05544
     Eigenvalues ---    0.05597   0.07099   0.07920   0.08571   0.09193
     Eigenvalues ---    0.09221   0.09381   0.09578   0.09811   0.11002
     Eigenvalues ---    0.11238   0.12108   0.12358   0.12588   0.12728
     Eigenvalues ---    0.12789   0.12888   0.13434   0.14119   0.14661
     Eigenvalues ---    0.15740   0.15916   0.15970   0.15973   0.15985
     Eigenvalues ---    0.15986   0.15993   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16021   0.16030   0.16060
     Eigenvalues ---    0.16364   0.16569   0.16958   0.18686   0.20354
     Eigenvalues ---    0.21645   0.21876   0.22240   0.22424   0.22765
     Eigenvalues ---    0.22852   0.22894   0.23085   0.23500   0.23562
     Eigenvalues ---    0.23792   0.24565   0.24735   0.24923   0.26073
     Eigenvalues ---    0.26561   0.26974   0.27431   0.27759   0.29165
     Eigenvalues ---    0.30538   0.31888   0.32071   0.32499   0.32873
     Eigenvalues ---    0.33837   0.33883   0.33907   0.33924   0.33945
     Eigenvalues ---    0.33972   0.34004   0.34022   0.34047   0.34056
     Eigenvalues ---    0.34113   0.34154   0.34227   0.34260   0.34276
     Eigenvalues ---    0.34286   0.34303   0.34341   0.34364   0.34401
     Eigenvalues ---    0.34426   0.35556   0.35633   0.36207   0.36336
     Eigenvalues ---    0.36374   0.36405   0.38677   0.39166   0.39744
     Eigenvalues ---    0.40416   0.42860   0.43058   0.43351   0.45250
     Eigenvalues ---    0.45476   0.45500   0.45580   0.45627   0.45676
     Eigenvalues ---    0.46873   0.49777   0.50042   0.53902   0.54264
     Eigenvalues ---    0.54720   0.56896   0.62920   0.658291000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.89710699D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.81545   -0.13393   -1.17151   -0.10833    0.59832
 Iteration  1 RMS(Cart)=  0.09312005 RMS(Int)=  0.00268772
 Iteration  2 RMS(Cart)=  0.00497042 RMS(Int)=  0.00048386
 Iteration  3 RMS(Cart)=  0.00001630 RMS(Int)=  0.00048381
 New curvilinear step failed, DQL= 8.94D-06 SP=-9.48D-04.
 ITry= 1 IFail=1 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08892893 RMS(Int)=  0.00239064
 Iteration  2 RMS(Cart)=  0.00451381 RMS(Int)=  0.00045206
 Iteration  3 RMS(Cart)=  0.00001269 RMS(Int)=  0.00045202
 New curvilinear step failed, DQL= 7.05D-06 SP=-9.75D-04.
 ITry= 2 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08477986 RMS(Int)=  0.00218309
 Iteration  2 RMS(Cart)=  0.00416587 RMS(Int)=  0.00042175
 Iteration  3 RMS(Cart)=  0.00001048 RMS(Int)=  0.00042172
 New curvilinear step failed, DQL= 8.31D-06 SP=-6.87D-04.
 ITry= 3 IFail=1 DXMaxC= 4.11D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08065983 RMS(Int)=  0.00198792
 Iteration  2 RMS(Cart)=  0.00376876 RMS(Int)=  0.00039294
 Iteration  3 RMS(Cart)=  0.00000881 RMS(Int)=  0.00039291
 New curvilinear step failed, DQL= 7.98D-06 SP=-5.05D-04.
 ITry= 4 IFail=1 DXMaxC= 3.89D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07654860 RMS(Int)=  0.00180317
 Iteration  2 RMS(Cart)=  0.00339286 RMS(Int)=  0.00036562
 Iteration  3 RMS(Cart)=  0.00000739 RMS(Int)=  0.00036560
 New curvilinear step failed, DQL= 7.49D-06 SP=-2.69D-04.
 ITry= 5 IFail=1 DXMaxC= 3.67D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07244786 RMS(Int)=  0.00162890
 Iteration  2 RMS(Cart)=  0.00303814 RMS(Int)=  0.00033979
 Iteration  3 RMS(Cart)=  0.00000621 RMS(Int)=  0.00033977
 New curvilinear step failed, DQL= 6.55D-06 SP=-3.09D-04.
 ITry= 6 IFail=1 DXMaxC= 3.46D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06835973 RMS(Int)=  0.00146522
 Iteration  2 RMS(Cart)=  0.00270471 RMS(Int)=  0.00031545
 Iteration  3 RMS(Cart)=  0.00000523 RMS(Int)=  0.00031544
 New curvilinear step failed, DQL= 5.50D-06 SP=-3.54D-04.
 ITry= 7 IFail=1 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06428679 RMS(Int)=  0.00131223
 Iteration  2 RMS(Cart)=  0.00239250 RMS(Int)=  0.00029259
 Iteration  3 RMS(Cart)=  0.00000444 RMS(Int)=  0.00029258
 New curvilinear step failed, DQL= 3.97D-06 SP=-3.90D-04.
 ITry= 8 IFail=1 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06023231 RMS(Int)=  0.00117007
 Iteration  2 RMS(Cart)=  0.00210158 RMS(Int)=  0.00027122
 Iteration  3 RMS(Cart)=  0.00000381 RMS(Int)=  0.00027121
 New curvilinear step failed, DQL= 2.01D-06 SP=-5.74D-04.
 ITry= 9 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05620046 RMS(Int)=  0.00103890
 Iteration  2 RMS(Cart)=  0.00183206 RMS(Int)=  0.00025131
 Iteration  3 RMS(Cart)=  0.00000329 RMS(Int)=  0.00025131
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025131
 ITry=10 IFail=0 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00007   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00043   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00023   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00065   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00108   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00082   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00065   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00017   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00082   0.00000   0.00000   0.00000   5.29475
   X21       10.43326  -0.00014   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00095   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00024   0.00000   0.00000   0.00000   4.33661
    R1        2.93840  -0.00082   0.00060   0.00004   0.00060   2.93900
    R2        2.07330  -0.00044   0.00010  -0.00038   0.00001   2.07331
    R3        2.06413   0.00036  -0.00052   0.00005  -0.00049   2.06364
    R4        2.07527  -0.00017   0.00033  -0.00014   0.00035   2.07562
    R5        2.83926  -0.00065   0.00033  -0.00014   0.00038   2.83964
    R6        2.07214  -0.00084   0.00006  -0.00076  -0.00002   2.07212
    R7        2.07778  -0.00037   0.00044  -0.00041   0.00040   2.07818
    R8        2.61885  -0.00151   0.00008   0.00002   0.00009   2.61894
    R9        2.65095   0.00032   0.00129  -0.00050   0.00126   2.65220
   R10        2.66216  -0.00123   0.00032  -0.00071   0.00027   2.66243
   R11        2.04194   0.00086  -0.00084   0.00044  -0.00080   2.04115
   R12        2.59034  -0.00171  -0.00039  -0.00039  -0.00040   2.58995
   R13        1.91409  -0.00021   0.00014  -0.00029   0.00011   1.91420
   R14        2.54194   0.00000   0.00057  -0.00115   0.00046   2.54240
   R15        2.03574   0.00003   0.00014  -0.00015   0.00012   2.03587
   R16        3.93839   0.00013   0.00282  -0.00048   0.00281   3.94120
   R17        2.91854   0.00078  -0.00230   0.00331  -0.00218   2.91636
   R18        2.07976  -0.00097  -0.00027  -0.00072  -0.00010   2.07965
   R19        2.07683  -0.00035   0.00068  -0.00060   0.00055   2.07738
   R20        2.07486   0.00011   0.00001   0.00022  -0.00002   2.07484
   R21        2.91129   0.00441  -0.00236  -0.00067  -0.00239   2.90890
   R22        2.08056  -0.00130   0.00082  -0.00110   0.00071   2.08126
   R23        2.07628  -0.00068  -0.00076  -0.00063  -0.00082   2.07546
   R24        2.87605   0.00131   0.00167   0.00064   0.00195   2.87800
   R25        2.07151  -0.00032   0.00092   0.00009   0.00092   2.07243
   R26        2.08181  -0.00133   0.00144  -0.00005   0.00143   2.08324
   R27        2.50772   0.00154   0.00354   0.00452   0.00388   2.51160
   R28        2.42759   0.00014  -0.00502  -0.00398  -0.00577   2.42182
   R29        2.57109  -0.00173  -0.04589  -0.04307  -0.04979   2.52129
   R30        3.85617   0.00157   0.10918   0.10648   0.11979   3.97596
   R31        2.93044   0.00132   0.00157   0.00081   0.00163   2.93207
   R32        2.07279  -0.00052   0.00009  -0.00048   0.00005   2.07284
   R33        2.07200  -0.00009   0.00046  -0.00027   0.00038   2.07239
   R34        2.07585  -0.00041  -0.00006  -0.00046  -0.00005   2.07579
   R35        2.83492   0.00010   0.00062   0.00013   0.00068   2.83560
   R36        2.07075  -0.00058  -0.00027  -0.00001  -0.00027   2.07048
   R37        2.07943  -0.00087   0.00079  -0.00124   0.00067   2.08010
   R38        2.61607  -0.00069  -0.00033  -0.00014  -0.00038   2.61569
   R39        2.65592  -0.00117   0.00124  -0.00087   0.00118   2.65710
   R40        2.66327  -0.00110  -0.00028  -0.00037  -0.00032   2.66295
   R41        2.04450   0.00020  -0.00042   0.00012  -0.00041   2.04409
   R42        2.58774  -0.00127   0.00116  -0.00083   0.00114   2.58888
   R43        1.91380  -0.00019   0.00021  -0.00018   0.00019   1.91400
   R44        2.54281  -0.00073   0.00004  -0.00045   0.00000   2.54280
   R45        2.03591  -0.00018   0.00027  -0.00016   0.00025   2.03617
   R46        3.93590  -0.00031  -0.00543  -0.00154  -0.00557   3.93033
   R47        2.92192  -0.00030  -0.00505   0.00567  -0.00466   2.91727
   R48        2.07371  -0.00017   0.00155  -0.00127   0.00162   2.07533
   R49        2.07375  -0.00041  -0.00005  -0.00047   0.00007   2.07382
   R50        2.06898   0.00012   0.00015  -0.00013  -0.00014   2.06883
   R51        2.83810   0.00184   0.00010   0.00035   0.00040   2.83850
   R52        2.08012  -0.00054   0.00139  -0.00168   0.00122   2.08134
   R53        2.08147  -0.00117   0.00018  -0.00048   0.00014   2.08161
   R54        2.61498  -0.00133  -0.00013  -0.00044   0.00028   2.61526
   R55        2.65426  -0.00033   0.00027  -0.00038  -0.00001   2.65425
   R56        2.66107  -0.00103   0.00155  -0.00182   0.00186   2.66293
   R57        2.03650  -0.00038   0.00017  -0.00033   0.00014   2.03664
   R58        2.59644  -0.00129   0.00052  -0.00100   0.00016   2.59660
   R59        1.91586  -0.00035   0.00013  -0.00024   0.00011   1.91597
   R60        2.53480  -0.00104  -0.00002  -0.00026   0.00003   2.53483
   R61        2.03837  -0.00008   0.00015  -0.00016   0.00014   2.03851
   R62        3.93787  -0.00045  -0.00028  -0.00020   0.00003   3.93790
   R63        3.68431   0.00040   0.00230  -0.00457   0.00201   3.68632
   R64        1.86748   0.00238  -0.00791  -0.00203  -0.00784   1.85964
   R65        2.10438   0.00319   0.01745   0.02102   0.02002   2.12439
    A1        1.92897  -0.00068  -0.00037  -0.00060  -0.00040   1.92857
    A2        1.92952   0.00048   0.00099   0.00033   0.00101   1.93052
    A3        1.94387  -0.00017  -0.00080   0.00059  -0.00076   1.94311
    A4        1.88893   0.00014   0.00077   0.00016   0.00080   1.88973
    A5        1.88129   0.00030  -0.00024  -0.00043  -0.00026   1.88103
    A6        1.88950  -0.00004  -0.00033  -0.00007  -0.00038   1.88912
    A7        1.94332   0.00084  -0.00014   0.00189   0.00019   1.94351
    A8        1.91240  -0.00023   0.00090   0.00060   0.00091   1.91331
    A9        1.91685  -0.00016  -0.00100  -0.00076  -0.00112   1.91573
   A10        1.89927  -0.00044   0.00033  -0.00105   0.00019   1.89946
   A11        1.92842  -0.00022  -0.00173   0.00073  -0.00170   1.92672
   A12        1.86167   0.00018   0.00175  -0.00155   0.00161   1.86329
   A13        2.28747  -0.00044   0.00327   0.00278   0.00355   2.29102
   A14        2.15684   0.00008  -0.00394  -0.00188  -0.00409   2.15275
   A15        1.83404   0.00037   0.00076  -0.00103   0.00063   1.83467
   A16        1.91083  -0.00051  -0.00112   0.00094  -0.00098   1.90985
   A17        2.23393   0.00056   0.00071   0.00156   0.00084   2.23477
   A18        2.13764  -0.00006   0.00024  -0.00220   0.00000   2.13764
   A19        1.90234  -0.00008  -0.00033   0.00028  -0.00029   1.90205
   A20        2.18578   0.00024   0.00011  -0.00052   0.00005   2.18582
   A21        2.19486  -0.00016   0.00020   0.00026   0.00021   2.19507
   A22        1.91491  -0.00051  -0.00033   0.00046  -0.00028   1.91463
   A23        2.16410   0.00015   0.00033   0.00039   0.00036   2.16447
   A24        2.20355   0.00037  -0.00010  -0.00059  -0.00016   2.20339
   A25        1.86260   0.00072   0.00102  -0.00069   0.00093   1.86353
   A26        2.10399  -0.00025   0.00542   0.00475   0.00585   2.10984
   A27        2.30388  -0.00043  -0.00760  -0.00392  -0.00792   2.29597
   A28        1.94889  -0.00143  -0.00222  -0.00048  -0.00233   1.94656
   A29        1.92401   0.00091  -0.00071   0.00147  -0.00045   1.92355
   A30        1.93572   0.00035   0.00141   0.00043   0.00157   1.93729
   A31        1.88840   0.00009   0.00164  -0.00023   0.00149   1.88989
   A32        1.88070   0.00057  -0.00077   0.00104  -0.00078   1.87992
   A33        1.88400  -0.00048   0.00073  -0.00234   0.00060   1.88460
   A34        1.98800  -0.00163  -0.00320  -0.00245  -0.00325   1.98475
   A35        1.90153   0.00027  -0.00298   0.00332  -0.00283   1.89870
   A36        1.92075   0.00035  -0.00316   0.00282  -0.00283   1.91792
   A37        1.88327   0.00109   0.00580  -0.00098   0.00564   1.88891
   A38        1.89131   0.00068   0.00048  -0.00066   0.00033   1.89165
   A39        1.87547  -0.00072   0.00366  -0.00218   0.00347   1.87894
   A40        1.98599  -0.00059   0.00505   0.00181   0.00592   1.99191
   A41        1.94037   0.00008   0.00363   0.00180   0.00366   1.94403
   A42        1.89743   0.00056   0.00331   0.00319   0.00345   1.90088
   A43        1.88704   0.00014  -0.00438   0.00122  -0.00443   1.88261
   A44        1.86642   0.00020  -0.00296  -0.00293  -0.00357   1.86285
   A45        1.88262  -0.00039  -0.00547  -0.00574  -0.00601   1.87661
   A46        2.03756   0.00098  -0.00342  -0.00019  -0.00301   2.03455
   A47        2.11736  -0.00044   0.00536   0.00135   0.00557   2.12293
   A48        2.12825  -0.00054  -0.00197  -0.00116  -0.00267   2.12558
   A49        1.87472  -0.00015   0.00050   0.00436   0.00109   1.87582
   A50        1.80758   0.00116  -0.00175  -0.00418  -0.00291   1.80467
   A51        1.93090   0.00033   0.00031  -0.00058   0.00025   1.93116
   A52        1.92302   0.00036  -0.00001   0.00092   0.00012   1.92314
   A53        1.94761   0.00022  -0.00003  -0.00016  -0.00007   1.94754
   A54        1.88848  -0.00031  -0.00077   0.00012  -0.00073   1.88775
   A55        1.89331  -0.00049   0.00148  -0.00162   0.00128   1.89459
   A56        1.87869  -0.00015  -0.00102   0.00135  -0.00089   1.87780
   A57        1.94207   0.00092   0.00021   0.00167   0.00050   1.94257
   A58        1.91306  -0.00009  -0.00032  -0.00066  -0.00045   1.91261
   A59        1.91554  -0.00001  -0.00020   0.00085  -0.00012   1.91542
   A60        1.89785  -0.00059  -0.00050  -0.00046  -0.00058   1.89727
   A61        1.93161  -0.00033  -0.00052  -0.00010  -0.00055   1.93107
   A62        1.86185   0.00005   0.00135  -0.00146   0.00122   1.86307
   A63        2.29418  -0.00008  -0.00070  -0.00026  -0.00077   2.29340
   A64        2.14776   0.00005   0.00066   0.00052   0.00083   2.14859
   A65        1.83601   0.00004  -0.00022   0.00001  -0.00025   1.83576
   A66        1.90791  -0.00003   0.00032  -0.00011   0.00036   1.90827
   A67        2.24901  -0.00001   0.00196   0.00075   0.00203   2.25104
   A68        2.12510   0.00004  -0.00242  -0.00072  -0.00250   2.12260
   A69        1.90146  -0.00003  -0.00012   0.00009  -0.00011   1.90135
   A70        2.18723   0.00012  -0.00023   0.00020  -0.00022   2.18701
   A71        2.19415  -0.00009   0.00026  -0.00032   0.00022   2.19437
   A72        1.91365   0.00020  -0.00055   0.00019  -0.00054   1.91311
   A73        2.16582  -0.00006   0.00063  -0.00057   0.00058   2.16640
   A74        2.20318  -0.00013  -0.00018   0.00038  -0.00013   2.20305
   A75        1.86555  -0.00017   0.00054  -0.00017   0.00052   1.86606
   A76        2.14452   0.00013  -0.00366  -0.00234  -0.00405   2.14047
   A77        2.26823   0.00003   0.00305   0.00229   0.00345   2.27168
   A78        1.94519  -0.00017  -0.00007   0.00127   0.00001   1.94520
   A79        1.94759  -0.00066  -0.00310   0.00182  -0.00295   1.94464
   A80        1.91784   0.00038   0.00042   0.00114   0.00074   1.91858
   A81        1.89420   0.00040   0.00033  -0.00074   0.00002   1.89422
   A82        1.87639   0.00005  -0.00152  -0.00195  -0.00166   1.87473
   A83        1.88004   0.00004   0.00412  -0.00179   0.00402   1.88406
   A84        1.95345   0.00026  -0.00158   0.00194  -0.00061   1.95284
   A85        1.90985  -0.00014  -0.00093   0.00349  -0.00082   1.90904
   A86        1.91458  -0.00060  -0.00263   0.00029  -0.00283   1.91174
   A87        1.91115   0.00034   0.00130  -0.00083   0.00102   1.91217
   A88        1.91494   0.00009   0.00196  -0.00288   0.00147   1.91641
   A89        1.85739   0.00004   0.00201  -0.00221   0.00189   1.85927
   A90        2.27939  -0.00012   0.00058  -0.00079   0.00130   2.28069
   A91        2.17768   0.00045  -0.00043   0.00037  -0.00111   2.17657
   A92        1.82603  -0.00033  -0.00014   0.00045  -0.00018   1.82585
   A93        1.92044   0.00002   0.00001  -0.00024   0.00002   1.92045
   A94        2.23671   0.00007  -0.00142   0.00129  -0.00131   2.23540
   A95        2.12604  -0.00009   0.00141  -0.00104   0.00129   2.12733
   A96        1.90382   0.00036   0.00042  -0.00068   0.00044   1.90426
   A97        2.19292  -0.00012  -0.00008   0.00025  -0.00009   2.19282
   A98        2.18644  -0.00024  -0.00034   0.00043  -0.00034   2.18610
   A99        1.91567  -0.00044  -0.00020   0.00029   0.00022   1.91589
   A100       2.16857   0.00027   0.00027  -0.00029   0.00005   2.16862
   A101       2.19894   0.00017  -0.00008   0.00000  -0.00027   2.19867
   A102       1.85881   0.00040  -0.00010   0.00020  -0.00050   1.85831
   A103       2.04033  -0.00009   0.00346   0.00207   0.00399   2.04432
   A104       2.38405  -0.00030  -0.00265  -0.00229  -0.00462   2.37943
   A105       1.96385  -0.00027  -0.00270  -0.00376  -0.00310   1.96076
   A106       1.78644  -0.00009  -0.00509  -0.00381  -0.00526   1.78118
   A107       1.82008   0.00033   0.00579   0.00218   0.00610   1.82618
   A108       1.75239   0.00014   0.00561   0.00594   0.00650   1.75888
   A109       1.81762   0.00019  -0.00060   0.00274  -0.00032   1.81731
   A110       2.32029  -0.00037  -0.00374  -0.00419  -0.00471   2.31558
   A111       2.13013   0.00051   0.01944   0.01137   0.02056   2.15070
   A112       1.97808  -0.00013  -0.02350  -0.01408  -0.02518   1.95290
   A113       1.71846   0.00001   0.00948   0.00995   0.01127   1.72973
   A114       2.16831  -0.00156  -0.04426  -0.04205  -0.04714   2.12117
   A115       2.77628   0.00106   0.03512   0.03009   0.03825   2.81453
    D1        3.11226  -0.00004  -0.00620  -0.00292  -0.00649   3.10577
    D2        1.01031   0.00013  -0.00712  -0.00321  -0.00745   1.00286
    D3       -1.02922   0.00014  -0.00919  -0.00124  -0.00929  -1.03850
    D4        1.02127  -0.00007  -0.00755  -0.00294  -0.00788   1.01339
    D5       -1.08067   0.00010  -0.00847  -0.00323  -0.00885  -1.08952
    D6       -3.12020   0.00011  -0.01054  -0.00126  -0.01068  -3.13088
    D7       -1.08018  -0.00023  -0.00726  -0.00347  -0.00758  -1.08776
    D8        3.10106  -0.00006  -0.00818  -0.00376  -0.00854   3.09251
    D9        1.06153  -0.00005  -0.01025  -0.00179  -0.01038   1.05115
   D10       -1.50469  -0.00013  -0.02694  -0.03598  -0.03054  -1.53523
   D11        1.51487   0.00002  -0.02562  -0.03771  -0.02937   1.48550
   D12        0.60497  -0.00018  -0.02569  -0.03474  -0.02916   0.57581
   D13       -2.65866  -0.00004  -0.02437  -0.03647  -0.02799  -2.68664
   D14        2.64345  -0.00036  -0.02436  -0.03682  -0.02806   2.61538
   D15       -0.62018  -0.00021  -0.02303  -0.03855  -0.02689  -0.64707
   D16        3.02604   0.00015   0.00139  -0.00390   0.00109   3.02713
   D17       -0.15790   0.00006  -0.00308   0.00421  -0.00262  -0.16052
   D18       -0.01032   0.00003   0.00056  -0.00230   0.00038  -0.00994
   D19        3.08893  -0.00006  -0.00392   0.00581  -0.00334   3.08559
   D20       -3.03901  -0.00030  -0.00031  -0.00057  -0.00039  -3.03939
   D21        0.12360  -0.00012   0.00114  -0.00144   0.00100   0.12461
   D22        0.00738  -0.00023   0.00101  -0.00167   0.00081   0.00818
   D23       -3.11319  -0.00005   0.00245  -0.00253   0.00220  -3.11100
   D24        0.00958   0.00019  -0.00193   0.00547  -0.00142   0.00815
   D25       -2.98094  -0.00002   0.00553   0.00510   0.00603  -2.97491
   D26       -3.09246   0.00025   0.00223  -0.00221   0.00202  -3.09044
   D27        0.20021   0.00005   0.00970  -0.00258   0.00947   0.20968
   D28       -0.00163   0.00036  -0.00229   0.00522  -0.00175  -0.00338
   D29       -3.10744   0.00009   0.00070  -0.00250   0.00049  -3.10694
   D30        3.11880   0.00019  -0.00375   0.00608  -0.00315   3.11566
   D31        0.01300  -0.00008  -0.00076  -0.00163  -0.00091   0.01209
   D32       -0.00477  -0.00033   0.00255  -0.00649   0.00193  -0.00285
   D33        2.96151  -0.00005  -0.00439  -0.00494  -0.00480   2.95671
   D34        3.10002  -0.00006  -0.00051   0.00147  -0.00036   3.09966
   D35       -0.21688   0.00022  -0.00744   0.00302  -0.00709  -0.22397
   D36        1.52720   0.00041   0.02878   0.03225   0.03193   1.55913
   D37       -2.88995   0.00042   0.03165   0.03578   0.03561  -2.85435
   D38       -0.43176   0.00013   0.02748   0.02952   0.03032  -0.40145
   D39       -1.41919   0.00002   0.03711   0.03112   0.04009  -1.37910
   D40        0.44684   0.00004   0.03999   0.03465   0.04377   0.49061
   D41        2.90503  -0.00026   0.03581   0.02839   0.03849   2.94352
   D42        1.18955  -0.00049  -0.06402  -0.00534  -0.06448   1.12506
   D43       -2.99034   0.00002  -0.06087  -0.00582  -0.06144  -3.05178
   D44       -0.93822  -0.00049  -0.06000  -0.00487  -0.06054  -0.99875
   D45       -0.91014  -0.00028  -0.06411  -0.00573  -0.06452  -0.97466
   D46        1.19316   0.00023  -0.06096  -0.00621  -0.06148   1.13169
   D47       -3.03790  -0.00028  -0.06009  -0.00526  -0.06057  -3.09847
   D48       -2.99575  -0.00050  -0.06553  -0.00404  -0.06598  -3.06173
   D49       -0.89244   0.00001  -0.06238  -0.00452  -0.06294  -0.95538
   D50        1.15968  -0.00049  -0.06151  -0.00357  -0.06204   1.09764
   D51       -1.13782   0.00023  -0.00706  -0.01057  -0.00837  -1.14619
   D52        0.99778   0.00004  -0.00629  -0.00625  -0.00701   0.99077
   D53        3.06764  -0.00004  -0.00878  -0.01022  -0.01003   3.05761
   D54        3.03186   0.00016  -0.00535  -0.01251  -0.00670   3.02516
   D55       -1.11573  -0.00003  -0.00458  -0.00819  -0.00533  -1.12106
   D56        0.95413  -0.00011  -0.00707  -0.01216  -0.00835   0.94578
   D57        1.00612   0.00008  -0.01297  -0.00908  -0.01396   0.99216
   D58       -3.14146  -0.00011  -0.01220  -0.00476  -0.01260   3.12913
   D59       -1.07160  -0.00020  -0.01470  -0.00873  -0.01562  -1.08722
   D60       -0.86636  -0.00011   0.07427   0.04625   0.07875  -0.78761
   D61        2.28163  -0.00055   0.08429   0.04582   0.08911   2.37074
   D62       -3.03106   0.00008   0.06931   0.04176   0.07325  -2.95781
   D63        0.11693  -0.00035   0.07933   0.04133   0.08361   0.20054
   D64        1.22896   0.00037   0.07945   0.04933   0.08420   1.31316
   D65       -1.90624  -0.00006   0.08947   0.04890   0.09456  -1.81167
   D66       -3.07146  -0.00059   0.01537   0.00472   0.01530  -3.05616
   D67        0.06370  -0.00016   0.00525   0.00516   0.00496   0.06865
   D68        3.04987   0.00018  -0.01184  -0.01138  -0.01408   3.03579
   D69       -0.08499  -0.00028  -0.00125  -0.01183  -0.00318  -0.08817
   D70       -0.45411   0.00002  -0.04819  -0.01576  -0.05022  -0.50433
   D71        0.31381   0.00045  -0.01096   0.01191  -0.00833   0.30547
   D72       -0.97073   0.00008  -0.00206  -0.00904  -0.00292  -0.97365
   D73        1.12908  -0.00013  -0.00277  -0.00898  -0.00362   1.12545
   D74       -3.11474  -0.00013  -0.00144  -0.01064  -0.00248  -3.11722
   D75       -3.05821   0.00002  -0.00129  -0.00942  -0.00225  -3.06046
   D76       -0.95840  -0.00019  -0.00201  -0.00935  -0.00295  -0.96136
   D77        1.08096  -0.00018  -0.00068  -0.01102  -0.00181   1.07915
   D78        1.13901  -0.00018   0.00000  -0.01161  -0.00117   1.13784
   D79       -3.04437  -0.00039  -0.00071  -0.01155  -0.00187  -3.04624
   D80       -1.00500  -0.00038   0.00062  -0.01321  -0.00073  -1.00573
   D81        1.69013  -0.00012  -0.01627  -0.02152  -0.01845   1.67168
   D82       -1.32449  -0.00026  -0.01359  -0.02468  -0.01611  -1.34060
   D83       -0.41863  -0.00020  -0.01566  -0.02145  -0.01782  -0.43645
   D84        2.84994  -0.00034  -0.01298  -0.02461  -0.01548   2.83446
   D85       -2.45831   0.00028  -0.01672  -0.01934  -0.01864  -2.47694
   D86        0.81026   0.00013  -0.01404  -0.02251  -0.01630   0.79396
   D87       -3.01528  -0.00021   0.00302  -0.00251   0.00270  -3.01258
   D88        0.17827   0.00000   0.00522  -0.00077   0.00513   0.18340
   D89        0.01611  -0.00009   0.00074   0.00027   0.00074   0.01685
   D90       -3.07353   0.00013   0.00294   0.00202   0.00317  -3.07036
   D91        3.03650   0.00019  -0.00211   0.00207  -0.00186   3.03463
   D92       -0.13226   0.00015  -0.00579   0.00083  -0.00569  -0.13795
   D93       -0.00657   0.00008   0.00001  -0.00036   0.00001  -0.00657
   D94        3.10786   0.00004  -0.00367  -0.00159  -0.00382   3.10404
   D95       -0.01997   0.00007  -0.00125  -0.00008  -0.00124  -0.02121
   D96        3.02512   0.00001  -0.00165  -0.00216  -0.00180   3.02332
   D97        3.07405  -0.00013  -0.00314  -0.00163  -0.00331   3.07074
   D98       -0.16405  -0.00019  -0.00353  -0.00371  -0.00387  -0.16792
   D99       -0.00583  -0.00005  -0.00080   0.00032  -0.00078  -0.00662
   D100       3.10259   0.00005  -0.00356   0.00039  -0.00354   3.09905
   D101      -3.12013  -0.00001   0.00291   0.00155   0.00307  -3.11706
   D102      -0.01170   0.00009   0.00015   0.00162   0.00032  -0.01138
   D103       0.01562  -0.00001   0.00124  -0.00014   0.00122   0.01684
   D104      -3.02020   0.00005   0.00219   0.00250   0.00243  -3.01776
   D105      -3.09192  -0.00011   0.00406  -0.00020   0.00403  -3.08789
   D106       0.15545  -0.00005   0.00501   0.00245   0.00524   0.16069
   D107      -1.24490  -0.00003   0.03826   0.03656   0.04194  -1.20296
   D108      -3.13263   0.00008   0.04211   0.03917   0.04570  -3.08692
   D109       0.71558   0.00034   0.04350   0.03895   0.04753   0.76310
   D110       1.77611  -0.00011   0.03748   0.03372   0.04090   1.81701
   D111      -0.11161   0.00000   0.04132   0.03632   0.04466  -0.06695
   D112      -2.54659   0.00025   0.04272   0.03611   0.04649  -2.50011
   D113      -1.03444   0.00023   0.01274  -0.00309   0.01261  -1.02183
   D114       3.12697  -0.00027   0.01277  -0.00573   0.01229   3.13926
   D115       1.09541   0.00010   0.01234  -0.00524   0.01209   1.10750
   D116       1.08636   0.00016   0.01095  -0.00187   0.01057   1.09693
   D117      -1.03541  -0.00034   0.01098  -0.00451   0.01024  -1.02516
   D118      -3.06697   0.00003   0.01055  -0.00402   0.01005  -3.05692
   D119      -3.11259   0.00004   0.01440  -0.00220   0.01420  -3.09839
   D120       1.04882  -0.00047   0.01444  -0.00484   0.01387   1.06270
   D121      -0.98274  -0.00010   0.01401  -0.00435   0.01368  -0.96906
   D122       0.03321  -0.00039   0.07303   0.03671   0.07671   0.10992
   D123      -3.12534  -0.00043   0.07398   0.03938   0.07793  -3.04741
   D124       2.15423  -0.00016   0.07174   0.04184   0.07598   2.23021
   D125      -1.00432  -0.00020   0.07268   0.04451   0.07720  -0.92712
   D126      -2.09644   0.00013   0.07606   0.03705   0.07970  -2.01674
   D127       1.02820   0.00010   0.07701   0.03971   0.08092   1.10911
   D128       3.12360   0.00003  -0.00045   0.00136  -0.00036   3.12324
   D129      -0.01609   0.00015  -0.00500  -0.00129  -0.00519  -0.02128
   D130      -0.00359   0.00006  -0.00124  -0.00090  -0.00139  -0.00499
   D131       3.13990   0.00017  -0.00580  -0.00356  -0.00622   3.13368
   D132      -3.12389  -0.00009   0.00133  -0.00429   0.00093  -3.12297
   D133       0.01970  -0.00007  -0.00066  -0.00245  -0.00092   0.01878
   D134       0.00439  -0.00012   0.00207  -0.00221   0.00190   0.00629
   D135      -3.13520  -0.00010   0.00009  -0.00037   0.00005  -3.13515
   D136       0.00149   0.00002  -0.00004   0.00372   0.00038   0.00187
   D137      -3.14048   0.00003  -0.03849  -0.03208  -0.04193   3.10078
   D138       3.14133  -0.00008   0.00415   0.00618   0.00485  -3.13701
   D139      -0.00064  -0.00007  -0.03429  -0.02962  -0.03746  -0.03810
   D140      -0.00368   0.00014  -0.00222   0.00470  -0.00176  -0.00544
   D141       3.14000   0.00002  -0.00253   0.00309  -0.00231   3.13769
   D142       3.13592   0.00012  -0.00024   0.00286   0.00008   3.13600
   D143      -0.00359   0.00001  -0.00055   0.00126  -0.00047  -0.00406
   D144       0.00135  -0.00010   0.00138  -0.00509   0.00085   0.00220
   D145      -3.13975  -0.00011   0.05149   0.04137   0.05539  -3.08436
   D146       3.14082   0.00002   0.00170  -0.00346   0.00141  -3.14096
   D147      -0.00028   0.00001   0.05182   0.04301   0.05595   0.05566
   D148      -1.04558  -0.00002  -0.01624  -0.00514  -0.01682  -1.06240
   D149       0.97956  -0.00029  -0.01882  -0.00837  -0.01963   0.95993
   D150       3.08581  -0.00012  -0.01594  -0.00021  -0.01602   3.06978
   D151       2.09549   0.00000  -0.07007  -0.05509  -0.07560   2.01989
   D152      -2.16256  -0.00027  -0.07265  -0.05832  -0.07841  -2.24097
   D153      -0.05632  -0.00010  -0.06977  -0.05016  -0.07480  -0.13111
   D154      -0.42171  -0.00019  -0.07522  -0.06204  -0.08142  -0.50313
   D155       1.62609   0.00011  -0.06735  -0.05166  -0.07238   1.55371
   D156      -2.48375  -0.00011  -0.07440  -0.05993  -0.08041  -2.56416
   D157      -0.43596   0.00019  -0.06653  -0.04955  -0.07137  -0.50733
   D158       1.71780  -0.00025  -0.07955  -0.06928  -0.08651   1.63129
   D159      -2.51759   0.00005  -0.07168  -0.05890  -0.07747  -2.59506
   D160       1.80892   0.00028   0.00295  -0.00140   0.00436   1.81328
   D161      -0.36304   0.00013   0.01424   0.00180   0.01544  -0.34760
   D162      -1.63611  -0.00008   0.03301   0.01441   0.03449  -1.60162
   D163       0.64020   0.00048   0.05039   0.02732   0.05310   0.69329
         Item               Value     Threshold  Converged?
 Maximum Force            0.004401     0.000450     NO 
 RMS     Force            0.000574     0.000300     NO 
 Maximum Displacement     0.260010     0.001800     NO 
 RMS     Displacement     0.056646     0.001200     NO 
 Predicted change in Energy=-3.299523D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.138615   -2.720572    2.968020
      2          6           0       -2.429883   -3.661096    1.952184
      3          6           0       -1.214737   -3.007455    1.357038
      4          6           0       -1.067298   -2.190841    0.247051
      5          7           0        0.048594   -3.026174    1.968118
      6          6           0        0.905109   -2.237331    1.245280
      7          7           0        0.256203   -1.711077    0.190754
      8          6           0       -4.590147    0.180390    0.972946
      9          6           0       -5.097900    0.796858   -0.347602
     10          6           0       -4.890203   -0.109645   -1.574237
     11          6           0       -3.429089   -0.351844   -1.929107
     12          8           0       -2.632014    0.711693   -1.924561
     13          8           0       -2.996078   -1.518698   -2.234689
     14          6           0       -1.676897    4.115958    2.703295
     15          6           0       -1.560794    4.374794    1.177863
     16          6           0       -0.561043    3.453257    0.543142
     17          6           0       -0.717561    2.243689   -0.111348
     18          7           0        0.828880    3.636435    0.650934
     19          6           0        1.464106    2.562845    0.084607
     20          7           0        0.550504    1.689540   -0.377226
     21          6           0        5.519399    0.059563    2.307035
     22          6           0        6.031040   -0.205516    0.874861
     23          6           0        4.902382   -0.339541   -0.107171
     24          6           0        3.540680   -0.150974    0.052476
     25          7           0        5.055623   -0.689342   -1.458823
     26          6           0        3.822295   -0.694952   -2.064555
     27          7           0        2.876029   -0.372523   -1.170181
     28         30           0        0.797774   -0.220101   -1.163275
     29          1           0       -4.043135   -3.196990    3.366275
     30          1           0       -3.428352   -1.783885    2.487178
     31          1           0       -2.483335   -2.482903    3.816869
     32          1           0       -3.124079   -3.920171    1.143899
     33          1           0       -2.154232   -4.603401    2.447638
     34          1           0       -1.800687   -1.959944   -0.511568
     35          1           0        0.288891   -3.555843    2.797443
     36          1           0        1.947412   -2.104137    1.483006
     37          1           0       -3.498885    0.038721    0.959201
     38          1           0       -5.062766   -0.797637    1.141950
     39          1           0       -4.832420    0.826043    1.827315
     40          1           0       -6.175223    1.004322   -0.251050
     41          1           0       -4.589935    1.752736   -0.533337
     42          1           0       -5.369058   -1.086426   -1.435278
     43          1           0       -5.355615    0.366142   -2.453048
     44          1           0       -1.924315    3.065518    2.899636
     45          1           0       -2.469303    4.739986    3.133809
     46          1           0       -0.742092    4.358548    3.226658
     47          1           0       -2.535521    4.216383    0.703247
     48          1           0       -1.287927    5.426028    0.998757
     49          1           0       -1.627559    1.763260   -0.444720
     50          1           0        1.282934    4.446132    1.055998
     51          1           0        2.534184    2.469326   -0.000128
     52          1           0        4.911069    0.972714    2.353626
     53          1           0        4.918087   -0.779490    2.679520
     54          1           0        6.366756    0.195338    2.986810
     55          1           0        6.637211   -1.125071    0.867665
     56          1           0        6.699859    0.613146    0.565242
     57          1           0        3.007933    0.121313    0.948900
     58          1           0        5.933912   -0.904120   -1.917570
     59          1           0        3.657882   -0.927814   -3.104941
     60          8           0       -0.540725   -0.329488   -2.578108
     61          1           0       -1.005820   -1.163141   -2.817102
     62          1           0       -1.434468    0.316770   -2.360496
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1695374      0.0984920      0.0854975
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3036.5119530796 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75917.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979    0.006412   -0.000139   -0.000633 Ang=   0.74 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46030019     A.U. after   11 cycles
            NFock= 11  Conv=0.87D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75917.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000023471    0.000066197    0.000452167
      3        6           0.000096604    0.000580134   -0.000669099
      4        6           0.001324821   -0.001577121    0.000899740
      5        7           0.000419625    0.001296553   -0.000464029
      6        6          -0.000148217   -0.001733859   -0.000545795
      7        7          -0.001725710    0.000289247    0.001877998
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001244404    0.002728242    0.002238369
     10        6          -0.000427331   -0.002625989   -0.003837267
     11        6          -0.001232565    0.000262690   -0.001327022
     12        8           0.003161342    0.001122098   -0.000554295
     13        8          -0.001131488   -0.000387944    0.001670070
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000695300    0.001259939   -0.000497911
     16        6           0.001490973   -0.000473357   -0.000198018
     17        6           0.001277418   -0.000229201    0.000990721
     18        7          -0.000618042   -0.000995033   -0.000873702
     19        6          -0.001391351    0.001077899   -0.000010467
     20        7          -0.000265485    0.000699942    0.000294623
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001721735   -0.001417359   -0.000205034
     23        6          -0.001971865   -0.000129420   -0.001770033
     24        6           0.000396519   -0.000614356   -0.000913875
     25        7          -0.001502161    0.000891308   -0.000339984
     26        6           0.000387815   -0.000334565    0.000592206
     27        7           0.001695327   -0.000183928    0.001056161
     28       30           0.000176946    0.000267489   -0.000621580
     29        1           0.000495813   -0.000120692   -0.000370120
     30        1          -0.000261617    0.000396671   -0.000064682
     31        1          -0.000103579   -0.000128722   -0.000193911
     32        1           0.000589490    0.000546302    0.000537389
     33        1          -0.000323363    0.000208931   -0.000504019
     34        1          -0.000521124    0.000618935   -0.000848196
     35        1          -0.000011309    0.000436391   -0.000068013
     36        1          -0.000107746    0.000118792    0.000157224
     37        1          -0.001039689   -0.000098157   -0.000915885
     38        1           0.000372009    0.000488977    0.000674406
     39        1          -0.000220780   -0.000070977    0.000195488
     40        1           0.001651644    0.000753228   -0.000277416
     41        1          -0.001287058    0.000039614    0.000388796
     42        1          -0.000230221    0.000519183   -0.000264483
     43        1           0.000422942   -0.001157408    0.001077094
     44        1           0.000209806    0.000566709    0.000229054
     45        1           0.000221920   -0.000102008    0.000109202
     46        1          -0.000198127   -0.000875552   -0.000121276
     47        1           0.000639094   -0.000174131   -0.000142141
     48        1          -0.000638892   -0.001034979   -0.000094677
     49        1          -0.000296017    0.000103282   -0.000177609
     50        1           0.000021228   -0.000310712   -0.000039168
     51        1          -0.000202785   -0.000098717    0.000247618
     52        1           0.000562786   -0.000438865   -0.000089120
     53        1           0.000383075    0.000285063   -0.000137611
     54        1          -0.000059500   -0.000434945    0.000388989
     55        1          -0.000118966    0.001175770    0.000221608
     56        1          -0.000718589   -0.000947459    0.000256683
     57        1           0.000033271    0.000263681   -0.000574420
     58        1          -0.000343656    0.000319862    0.000105313
     59        1          -0.000000791   -0.000067957    0.000149860
     60        8           0.004543056    0.000813691    0.001911684
     61        1           0.001008682   -0.003488989   -0.002834194
     62        1          -0.005081889    0.002328611    0.001026653
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005081889 RMS     0.001061473

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004214428 RMS     0.000646424
 Search for a local minimum.
 Step number  11 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -4.52D-04 DEPred=-3.30D-04 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 4.90D-01 DXNew= 2.8521D+00 1.4694D+00
 Trust test= 1.37D+00 RLast= 4.90D-01 DXMaxT set to 1.70D+00
 ITU=  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00082   0.00196   0.00231   0.00234   0.00261
     Eigenvalues ---    0.00385   0.00422   0.00670   0.00803   0.00841
     Eigenvalues ---    0.00951   0.01070   0.01254   0.01384   0.01399
     Eigenvalues ---    0.01469   0.01485   0.01547   0.01729   0.01757
     Eigenvalues ---    0.01829   0.01865   0.01904   0.01912   0.01921
     Eigenvalues ---    0.01958   0.01992   0.02084   0.02149   0.02234
     Eigenvalues ---    0.02288   0.02304   0.02327   0.02827   0.03101
     Eigenvalues ---    0.03554   0.03864   0.04096   0.04171   0.04335
     Eigenvalues ---    0.04645   0.04807   0.04952   0.05112   0.05336
     Eigenvalues ---    0.05358   0.05377   0.05404   0.05417   0.05446
     Eigenvalues ---    0.05454   0.05506   0.05509   0.05513   0.05545
     Eigenvalues ---    0.05567   0.07125   0.07888   0.08448   0.09197
     Eigenvalues ---    0.09220   0.09315   0.09590   0.09823   0.10988
     Eigenvalues ---    0.11207   0.12105   0.12350   0.12582   0.12721
     Eigenvalues ---    0.12782   0.12932   0.13433   0.14138   0.14633
     Eigenvalues ---    0.15658   0.15903   0.15967   0.15971   0.15983
     Eigenvalues ---    0.15983   0.15991   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16017   0.16027   0.16072
     Eigenvalues ---    0.16187   0.16380   0.17272   0.18494   0.20347
     Eigenvalues ---    0.21631   0.21919   0.22199   0.22363   0.22739
     Eigenvalues ---    0.22810   0.22869   0.23079   0.23511   0.23554
     Eigenvalues ---    0.23717   0.24556   0.24758   0.24919   0.26047
     Eigenvalues ---    0.26532   0.26971   0.27422   0.27477   0.29024
     Eigenvalues ---    0.30026   0.31833   0.32071   0.32351   0.32807
     Eigenvalues ---    0.33837   0.33900   0.33909   0.33927   0.33947
     Eigenvalues ---    0.33973   0.34006   0.34026   0.34053   0.34059
     Eigenvalues ---    0.34114   0.34154   0.34222   0.34261   0.34274
     Eigenvalues ---    0.34285   0.34302   0.34337   0.34360   0.34399
     Eigenvalues ---    0.34458   0.35503   0.35629   0.36204   0.36333
     Eigenvalues ---    0.36360   0.36405   0.37522   0.39212   0.39729
     Eigenvalues ---    0.39954   0.42866   0.43052   0.43183   0.45283
     Eigenvalues ---    0.45479   0.45500   0.45576   0.45615   0.45657
     Eigenvalues ---    0.47385   0.49830   0.50050   0.52833   0.54374
     Eigenvalues ---    0.54517   0.55652   0.60006   0.659041000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-2.45206375D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.02315   -0.92098   -0.76989    0.32631    0.34141
 Iteration  1 RMS(Cart)=  0.09644640 RMS(Int)=  0.00353388
 Iteration  2 RMS(Cart)=  0.00644815 RMS(Int)=  0.00045025
 Iteration  3 RMS(Cart)=  0.00003187 RMS(Int)=  0.00044984
 New curvilinear step failed, DQL= 1.26D-05 SP=-9.71D-04.
 ITry= 1 IFail=1 DXMaxC= 4.85D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09087187 RMS(Int)=  0.00292247
 Iteration  2 RMS(Cart)=  0.00534420 RMS(Int)=  0.00040349
 Iteration  3 RMS(Cart)=  0.00002230 RMS(Int)=  0.00040326
 New curvilinear step failed, DQL= 1.10D-05 SP=-6.73D-04.
 ITry= 2 IFail=1 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08533037 RMS(Int)=  0.00242647
 Iteration  2 RMS(Cart)=  0.00449657 RMS(Int)=  0.00035957
 Iteration  3 RMS(Cart)=  0.00001466 RMS(Int)=  0.00035944
 New curvilinear step failed, DQL= 1.06D-05 SP=-3.91D-04.
 ITry= 3 IFail=1 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07983831 RMS(Int)=  0.00211058
 Iteration  2 RMS(Cart)=  0.00399695 RMS(Int)=  0.00031849
 Iteration  3 RMS(Cart)=  0.00001028 RMS(Int)=  0.00031840
 New curvilinear step failed, DQL= 9.89D-06 SP=-3.52D-04.
 ITry= 4 IFail=1 DXMaxC= 4.00D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07440557 RMS(Int)=  0.00186165
 Iteration  2 RMS(Cart)=  0.00348546 RMS(Int)=  0.00028024
 Iteration  3 RMS(Cart)=  0.00000791 RMS(Int)=  0.00028018
 New curvilinear step failed, DQL= 6.08D-06 SP=-2.89D-04.
 ITry= 5 IFail=1 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06899842 RMS(Int)=  0.00163371
 Iteration  2 RMS(Cart)=  0.00301368 RMS(Int)=  0.00024487
 Iteration  3 RMS(Cart)=  0.00000605 RMS(Int)=  0.00024483
 New curvilinear step failed, DQL= 2.37D-06 SP=-6.33D-04.
 ITry= 6 IFail=1 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06362519 RMS(Int)=  0.00142752
 Iteration  2 RMS(Cart)=  0.00258190 RMS(Int)=  0.00021242
 Iteration  3 RMS(Cart)=  0.00000454 RMS(Int)=  0.00021239
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00021239
 ITry= 7 IFail=0 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00020   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00064   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00003   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00100   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00144   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00107   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00093   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00041   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00069   0.00000   0.00000   0.00000   5.29475
   X21       10.43326   0.00086   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00139   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00107   0.00000   0.00000   0.00000   4.33661
    R1        2.93900  -0.00088  -0.00023  -0.00040  -0.00029   2.93871
    R2        2.07331  -0.00047  -0.00025  -0.00051  -0.00058   2.07273
    R3        2.06364   0.00045  -0.00025   0.00026  -0.00012   2.06353
    R4        2.07562  -0.00024   0.00026  -0.00024   0.00020   2.07582
    R5        2.83964  -0.00071  -0.00012  -0.00058  -0.00023   2.83941
    R6        2.07212  -0.00090  -0.00054  -0.00104  -0.00096   2.07116
    R7        2.07818  -0.00049   0.00006  -0.00055  -0.00016   2.07802
    R8        2.61894  -0.00133  -0.00065  -0.00031  -0.00074   2.61820
    R9        2.65220  -0.00015   0.00140  -0.00049   0.00125   2.65345
   R10        2.66243  -0.00130  -0.00060  -0.00094  -0.00092   2.66151
   R11        2.04115   0.00108   0.00003   0.00074   0.00033   2.04147
   R12        2.58995  -0.00161  -0.00100  -0.00077  -0.00125   2.58870
   R13        1.91420  -0.00029   0.00002  -0.00038  -0.00013   1.91407
   R14        2.54240  -0.00056   0.00057  -0.00151  -0.00003   2.54237
   R15        2.03587  -0.00005   0.00011  -0.00021   0.00002   2.03589
   R16        3.94120  -0.00015   0.00202  -0.00100   0.00171   3.94292
   R17        2.91636   0.00136  -0.00221   0.00340  -0.00099   2.91537
   R18        2.07965  -0.00101  -0.00093  -0.00078  -0.00118   2.07847
   R19        2.07738  -0.00050   0.00023  -0.00047   0.00002   2.07740
   R20        2.07484   0.00017   0.00008   0.00041   0.00029   2.07512
   R21        2.90890   0.00421   0.00268  -0.00088   0.00228   2.91118
   R22        2.08126  -0.00154  -0.00022  -0.00161  -0.00086   2.08040
   R23        2.07546  -0.00058  -0.00104  -0.00085  -0.00138   2.07407
   R24        2.87800   0.00095   0.00297   0.00041   0.00318   2.88118
   R25        2.07243  -0.00041   0.00075  -0.00002   0.00074   2.07317
   R26        2.08324  -0.00154   0.00000  -0.00043  -0.00017   2.08307
   R27        2.51160   0.00189   0.00365   0.00613   0.00604   2.51764
   R28        2.42182   0.00054  -0.00462  -0.00445  -0.00674   2.41508
   R29        2.52129  -0.00167  -0.04087  -0.05310  -0.06179   2.45951
   R30        3.97596   0.00185   0.09666   0.14320   0.15378   4.12973
   R31        2.93207   0.00093   0.00180   0.00072   0.00214   2.93421
   R32        2.07284  -0.00055  -0.00025  -0.00061  -0.00045   2.07239
   R33        2.07239  -0.00017   0.00040  -0.00031   0.00016   2.07255
   R34        2.07579  -0.00043  -0.00020  -0.00065  -0.00042   2.07537
   R35        2.83560   0.00011   0.00073   0.00014   0.00090   2.83650
   R36        2.07048  -0.00048  -0.00060  -0.00009  -0.00064   2.06984
   R37        2.08010  -0.00112   0.00006  -0.00164  -0.00059   2.07950
   R38        2.61569  -0.00064  -0.00071  -0.00026  -0.00077   2.61492
   R39        2.65710  -0.00147   0.00055  -0.00131   0.00006   2.65716
   R40        2.66295  -0.00108  -0.00112  -0.00075  -0.00136   2.66159
   R41        2.04409   0.00025  -0.00024   0.00001  -0.00024   2.04385
   R42        2.58888  -0.00157   0.00056  -0.00112   0.00016   2.58904
   R43        1.91400  -0.00026   0.00011  -0.00025   0.00001   1.91401
   R44        2.54280  -0.00075  -0.00019  -0.00072  -0.00046   2.54234
   R45        2.03617  -0.00022   0.00010  -0.00013   0.00005   2.03622
   R46        3.93033   0.00000  -0.00658  -0.00269  -0.00756   3.92277
   R47        2.91727   0.00125  -0.00551   0.00760  -0.00268   2.91459
   R48        2.07533  -0.00069   0.00171  -0.00198   0.00107   2.07640
   R49        2.07382  -0.00047   0.00002  -0.00088  -0.00020   2.07362
   R50        2.06883   0.00014  -0.00014   0.00030  -0.00020   2.06863
   R51        2.83850   0.00163   0.00188   0.00059   0.00229   2.84079
   R52        2.08134  -0.00103   0.00085  -0.00232  -0.00008   2.08126
   R53        2.08161  -0.00121  -0.00073  -0.00088  -0.00108   2.08053
   R54        2.61526  -0.00139  -0.00016  -0.00106  -0.00023   2.61503
   R55        2.65425  -0.00045  -0.00027  -0.00051  -0.00065   2.65359
   R56        2.66293  -0.00177   0.00141  -0.00259   0.00071   2.66364
   R57        2.03664  -0.00044  -0.00008  -0.00057  -0.00031   2.03633
   R58        2.59660  -0.00157  -0.00049  -0.00143  -0.00127   2.59533
   R59        1.91597  -0.00040  -0.00004  -0.00036  -0.00019   1.91579
   R60        2.53483  -0.00099  -0.00023  -0.00039  -0.00035   2.53448
   R61        2.03851  -0.00013   0.00008  -0.00021   0.00000   2.03850
   R62        3.93790  -0.00039  -0.00130   0.00013  -0.00100   3.93690
   R63        3.68632  -0.00035   0.00367  -0.00720   0.00088   3.68721
   R64        1.85964   0.00367  -0.00519  -0.00126  -0.00547   1.85417
   R65        2.12439   0.00417   0.01831   0.02980   0.03057   2.15496
    A1        1.92857  -0.00066  -0.00165  -0.00135  -0.00215   1.92642
    A2        1.93052   0.00038   0.00200   0.00028   0.00207   1.93259
    A3        1.94311  -0.00004  -0.00091   0.00106  -0.00054   1.94256
    A4        1.88973   0.00012   0.00097   0.00000   0.00103   1.89076
    A5        1.88103   0.00024  -0.00014  -0.00045  -0.00027   1.88076
    A6        1.88912  -0.00003  -0.00024   0.00045  -0.00011   1.88901
    A7        1.94351   0.00086   0.00087   0.00220   0.00202   1.94553
    A8        1.91331  -0.00018   0.00024   0.00025   0.00025   1.91356
    A9        1.91573  -0.00020  -0.00089  -0.00015  -0.00103   1.91470
   A10        1.89946  -0.00047  -0.00104  -0.00160  -0.00175   1.89771
   A11        1.92672  -0.00015  -0.00137   0.00111  -0.00099   1.92573
   A12        1.86329   0.00009   0.00224  -0.00199   0.00147   1.86476
   A13        2.29102  -0.00026   0.00221   0.00303   0.00343   2.29445
   A14        2.15275   0.00018  -0.00295  -0.00214  -0.00375   2.14900
   A15        1.83467   0.00008   0.00091  -0.00106   0.00044   1.83510
   A16        1.90985  -0.00027  -0.00132   0.00085  -0.00092   1.90892
   A17        2.23477   0.00057   0.00133   0.00185   0.00204   2.23681
   A18        2.13764  -0.00030  -0.00025  -0.00226  -0.00119   2.13645
   A19        1.90205   0.00003  -0.00036   0.00031  -0.00021   1.90184
   A20        2.18582   0.00014   0.00039  -0.00046   0.00019   2.18601
   A21        2.19507  -0.00017  -0.00005   0.00017   0.00001   2.19508
   A22        1.91463  -0.00033  -0.00075   0.00039  -0.00059   1.91405
   A23        2.16447   0.00011   0.00050   0.00058   0.00073   2.16519
   A24        2.20339   0.00023   0.00019  -0.00063  -0.00007   2.20332
   A25        1.86353   0.00049   0.00152  -0.00050   0.00129   1.86482
   A26        2.10984  -0.00030   0.00444   0.00599   0.00680   2.11664
   A27        2.29597  -0.00014  -0.00679  -0.00552  -0.00888   2.28709
   A28        1.94656  -0.00131  -0.00564  -0.00166  -0.00629   1.94027
   A29        1.92355   0.00116   0.00143   0.00298   0.00268   1.92623
   A30        1.93729   0.00016   0.00174  -0.00051   0.00156   1.93885
   A31        1.88989  -0.00005   0.00124   0.00090   0.00157   1.89146
   A32        1.87992   0.00062   0.00049   0.00070   0.00070   1.88062
   A33        1.88460  -0.00058   0.00091  -0.00248  -0.00009   1.88451
   A34        1.98475  -0.00130  -0.00474  -0.00117  -0.00525   1.97950
   A35        1.89870   0.00055  -0.00268   0.00339  -0.00132   1.89739
   A36        1.91792   0.00036  -0.00314   0.00209  -0.00226   1.91566
   A37        1.88891   0.00059   0.00740  -0.00251   0.00640   1.89530
   A38        1.89165   0.00060   0.00195   0.00126   0.00243   1.89408
   A39        1.87894  -0.00079   0.00174  -0.00333   0.00037   1.87931
   A40        1.99191  -0.00084   0.00490   0.00341   0.00642   1.99833
   A41        1.94403   0.00004   0.00193   0.00142   0.00248   1.94650
   A42        1.90088   0.00053   0.00395   0.00400   0.00549   1.90637
   A43        1.88261   0.00043  -0.00479   0.00145  -0.00423   1.87838
   A44        1.86285   0.00025  -0.00140  -0.00335  -0.00287   1.85998
   A45        1.87661  -0.00041  -0.00540  -0.00791  -0.00855   1.86806
   A46        2.03455   0.00124  -0.00104   0.00109  -0.00031   2.03423
   A47        2.12293  -0.00092   0.00413   0.00036   0.00436   2.12729
   A48        2.12558  -0.00031  -0.00330  -0.00148  -0.00418   2.12140
   A49        1.87582  -0.00003   0.00059   0.00463   0.00280   1.87862
   A50        1.80467   0.00109  -0.00179  -0.00617  -0.00498   1.79969
   A51        1.93116   0.00027   0.00027  -0.00035   0.00009   1.93125
   A52        1.92314   0.00026   0.00081   0.00080   0.00118   1.92431
   A53        1.94754   0.00020   0.00031  -0.00027   0.00017   1.94772
   A54        1.88775  -0.00020  -0.00079   0.00044  -0.00057   1.88718
   A55        1.89459  -0.00052  -0.00021  -0.00216  -0.00114   1.89345
   A56        1.87780  -0.00003  -0.00047   0.00156   0.00021   1.87801
   A57        1.94257   0.00109   0.00140   0.00232   0.00260   1.94517
   A58        1.91261  -0.00020  -0.00104  -0.00140  -0.00168   1.91093
   A59        1.91542  -0.00003   0.00062   0.00124   0.00103   1.91645
   A60        1.89727  -0.00059  -0.00217  -0.00110  -0.00268   1.89458
   A61        1.93107  -0.00035  -0.00032   0.00045  -0.00021   1.93086
   A62        1.86307   0.00002   0.00145  -0.00174   0.00079   1.86386
   A63        2.29340  -0.00025  -0.00098  -0.00078  -0.00127   2.29214
   A64        2.14859   0.00022   0.00130   0.00113   0.00182   2.15041
   A65        1.83576   0.00004  -0.00021   0.00001  -0.00025   1.83551
   A66        1.90827  -0.00007   0.00039  -0.00015   0.00038   1.90865
   A67        2.25104  -0.00014   0.00159   0.00074   0.00185   2.25289
   A68        2.12260   0.00020  -0.00225  -0.00083  -0.00262   2.11999
   A69        1.90135   0.00004  -0.00014   0.00014  -0.00006   1.90129
   A70        2.18701   0.00012   0.00000   0.00024   0.00008   2.18709
   A71        2.19437  -0.00016   0.00005  -0.00044  -0.00014   2.19422
   A72        1.91311   0.00029  -0.00052   0.00017  -0.00043   1.91267
   A73        2.16640  -0.00016   0.00080  -0.00054   0.00058   2.16699
   A74        2.20305  -0.00012  -0.00033   0.00034  -0.00019   2.20286
   A75        1.86606  -0.00030   0.00046  -0.00011   0.00038   1.86644
   A76        2.14047   0.00017  -0.00382  -0.00387  -0.00541   2.13506
   A77        2.27168   0.00012   0.00317   0.00360   0.00469   2.27637
   A78        1.94520  -0.00010  -0.00081   0.00180  -0.00011   1.94509
   A79        1.94464  -0.00017  -0.00406   0.00232  -0.00313   1.94151
   A80        1.91858   0.00043   0.00103   0.00134   0.00172   1.92031
   A81        1.89422   0.00018   0.00089  -0.00080   0.00038   1.89460
   A82        1.87473  -0.00003  -0.00044  -0.00241  -0.00139   1.87334
   A83        1.88406  -0.00031   0.00366  -0.00258   0.00267   1.88673
   A84        1.95284   0.00043  -0.00116   0.00274   0.00047   1.95331
   A85        1.90904  -0.00001  -0.00117   0.00443   0.00043   1.90947
   A86        1.91174  -0.00032  -0.00448   0.00036  -0.00450   1.90724
   A87        1.91217   0.00013   0.00287  -0.00097   0.00234   1.91450
   A88        1.91641  -0.00017   0.00159  -0.00361   0.00000   1.91641
   A89        1.85927  -0.00009   0.00252  -0.00320   0.00129   1.86057
   A90        2.28069  -0.00026   0.00090  -0.00018   0.00142   2.28211
   A91        2.17657   0.00045  -0.00054  -0.00027  -0.00120   2.17537
   A92        1.82585  -0.00019  -0.00035   0.00046  -0.00021   1.82564
   A93        1.92045  -0.00005   0.00006  -0.00040  -0.00012   1.92033
   A94        2.23540   0.00028  -0.00141   0.00173  -0.00070   2.23470
   A95        2.12733  -0.00023   0.00131  -0.00134   0.00080   2.12813
   A96        1.90426   0.00015   0.00066  -0.00047   0.00053   1.90479
   A97        2.19282  -0.00005  -0.00018   0.00010  -0.00017   2.19265
   A98        2.18610  -0.00010  -0.00048   0.00037  -0.00036   2.18574
   A99        1.91589  -0.00041   0.00005  -0.00027   0.00021   1.91610
   A100       2.16862   0.00022   0.00032  -0.00015   0.00012   2.16874
   A101       2.19867   0.00019  -0.00037   0.00043  -0.00033   2.19834
   A102       1.85831   0.00051  -0.00043   0.00073  -0.00041   1.85790
   A103       2.04432  -0.00008   0.00313   0.00262   0.00460   2.04892
   A104       2.37943  -0.00042  -0.00493  -0.00562  -0.00837   2.37106
   A105       1.96076  -0.00042  -0.00332  -0.00681  -0.00606   1.95469
   A106       1.78118   0.00019  -0.00427  -0.00377  -0.00552   1.77566
   A107       1.82618  -0.00001   0.00574   0.00351   0.00718   1.83336
   A108       1.75888   0.00012   0.00622   0.00874   0.00996   1.76885
   A109       1.81731   0.00056  -0.00095   0.00346   0.00048   1.81779
   A110       2.31558  -0.00054  -0.00431  -0.00684  -0.00753   2.30805
   A111       2.15070  -0.00040   0.01790   0.01649   0.02451   2.17521
   A112       1.95290   0.00066  -0.01903  -0.01699  -0.02652   1.92638
   A113       1.72973   0.00006   0.00844   0.01306   0.01440   1.74413
   A114       2.12117  -0.00155  -0.03896  -0.05492  -0.05965   2.06152
   A115       2.81453   0.00064   0.03101   0.03859   0.04620   2.86073
    D1        3.10577  -0.00007  -0.00523   0.00335  -0.00389   3.10188
    D2        1.00286   0.00008  -0.00465   0.00378  -0.00317   0.99969
    D3       -1.03850   0.00019  -0.00698   0.00613  -0.00450  -1.04300
    D4        1.01339  -0.00005  -0.00666   0.00404  -0.00511   1.00828
    D5       -1.08952   0.00010  -0.00608   0.00447  -0.00439  -1.09391
    D6       -3.13088   0.00021  -0.00841   0.00682  -0.00572  -3.13660
    D7       -1.08776  -0.00024  -0.00710   0.00258  -0.00601  -1.09377
    D8        3.09251  -0.00009  -0.00652   0.00300  -0.00528   3.08723
    D9        1.05115   0.00002  -0.00885   0.00536  -0.00661   1.04454
   D10       -1.53523  -0.00017  -0.02944  -0.04155  -0.04607  -1.58130
   D11        1.48550  -0.00010  -0.02714  -0.04378  -0.04462   1.44088
   D12        0.57581  -0.00016  -0.02927  -0.04091  -0.04564   0.53017
   D13       -2.68664  -0.00009  -0.02697  -0.04314  -0.04418  -2.73083
   D14        2.61538  -0.00041  -0.02796  -0.04364  -0.04546   2.56993
   D15       -0.64707  -0.00034  -0.02566  -0.04586  -0.04400  -0.69107
   D16        3.02713   0.00011   0.00287  -0.00258   0.00193   3.02906
   D17       -0.16052   0.00017  -0.00314   0.00811   0.00013  -0.16039
   D18       -0.00994   0.00004   0.00113  -0.00054   0.00095  -0.00899
   D19        3.08559   0.00009  -0.00489   0.01015  -0.00085   3.08474
   D20       -3.03939  -0.00029  -0.00188  -0.00190  -0.00268  -3.04208
   D21        0.12461  -0.00016  -0.00082  -0.00303  -0.00205   0.12256
   D22        0.00818  -0.00026   0.00008  -0.00335  -0.00128   0.00690
   D23       -3.11100  -0.00012   0.00114  -0.00448  -0.00065  -3.11165
   D24        0.00815   0.00020  -0.00193   0.00425  -0.00026   0.00789
   D25       -2.97491  -0.00008   0.00322   0.00509   0.00519  -2.96972
   D26       -3.09044   0.00012   0.00364  -0.00584   0.00132  -3.08913
   D27        0.20968  -0.00015   0.00878  -0.00501   0.00676   0.21644
   D28       -0.00338   0.00040  -0.00132   0.00621   0.00118  -0.00220
   D29       -3.10694   0.00005   0.00024  -0.00308  -0.00097  -3.10791
   D30        3.11566   0.00027  -0.00238   0.00733   0.00055   3.11620
   D31        0.01209  -0.00009  -0.00082  -0.00195  -0.00160   0.01049
   D32       -0.00285  -0.00036   0.00196  -0.00636  -0.00057  -0.00342
   D33        2.95671  -0.00006  -0.00230  -0.00576  -0.00459   2.95212
   D34        3.09966   0.00000   0.00037   0.00321   0.00166   3.10132
   D35       -0.22397   0.00030  -0.00389   0.00381  -0.00236  -0.22632
   D36        1.55913   0.00041   0.02416   0.03967   0.03995   1.59907
   D37       -2.85435   0.00049   0.02795   0.04536   0.04642  -2.80793
   D38       -0.40145  -0.00005   0.02359   0.03676   0.03819  -0.36326
   D39       -1.37910   0.00000   0.02944   0.03977   0.04524  -1.33386
   D40        0.49061   0.00008   0.03323   0.04546   0.05171   0.54232
   D41        2.94352  -0.00046   0.02886   0.03686   0.04348   2.98699
   D42        1.12506  -0.00023  -0.07789   0.01122  -0.07335   1.05171
   D43       -3.05178   0.00006  -0.07347   0.00968  -0.06958  -3.12136
   D44       -0.99875  -0.00037  -0.07475   0.00885  -0.07119  -1.06995
   D45       -0.97466  -0.00008  -0.07668   0.00918  -0.07299  -1.04764
   D46        1.13169   0.00021  -0.07227   0.00763  -0.06922   1.06246
   D47       -3.09847  -0.00022  -0.07355   0.00680  -0.07083   3.11388
   D48       -3.06173  -0.00021  -0.07987   0.01065  -0.07563  -3.13735
   D49       -0.95538   0.00008  -0.07546   0.00911  -0.07186  -1.02724
   D50        1.09764  -0.00035  -0.07674   0.00828  -0.07347   1.02417
   D51       -1.14619   0.00017  -0.01165  -0.00837  -0.01505  -1.16124
   D52        0.99077   0.00015  -0.01275  -0.00277  -0.01389   0.97688
   D53        3.05761   0.00001  -0.01574  -0.00912  -0.01947   3.03815
   D54        3.02516  -0.00010  -0.01046  -0.01014  -0.01449   3.01067
   D55       -1.12106  -0.00012  -0.01155  -0.00454  -0.01334  -1.13440
   D56        0.94578  -0.00026  -0.01455  -0.01089  -0.01891   0.92686
   D57        0.99216   0.00019  -0.01746  -0.00554  -0.01970   0.97246
   D58        3.12913   0.00017  -0.01856   0.00005  -0.01854   3.11058
   D59       -1.08722   0.00003  -0.02155  -0.00630  -0.02412  -1.11134
   D60       -0.78761   0.00004   0.05441   0.05736   0.07728  -0.71032
   D61        2.37074  -0.00053   0.06097   0.05935   0.08478   2.45552
   D62       -2.95781   0.00023   0.05209   0.05203   0.07283  -2.88498
   D63        0.20054  -0.00034   0.05865   0.05402   0.08032   0.28086
   D64        1.31316   0.00037   0.06135   0.06214   0.08613   1.39929
   D65       -1.81167  -0.00020   0.06791   0.06413   0.09362  -1.71805
   D66       -3.05616  -0.00065   0.01139   0.01076   0.01506  -3.04110
   D67        0.06865  -0.00008   0.00492   0.00879   0.00768   0.07633
   D68        3.03579   0.00014  -0.01154  -0.01894  -0.01991   3.01588
   D69       -0.08817  -0.00047  -0.00459  -0.01687  -0.01208  -0.10025
   D70       -0.50433   0.00041  -0.04675  -0.03638  -0.06107  -0.56540
   D71        0.30547   0.00083  -0.00084   0.01862   0.00769   0.31316
   D72       -0.97365   0.00013  -0.02895  -0.00180  -0.02961  -1.00326
   D73        1.12545  -0.00004  -0.03145  -0.00261  -0.03240   1.09305
   D74       -3.11722  -0.00014  -0.02993  -0.00481  -0.03183   3.13413
   D75       -3.06046   0.00005  -0.02866  -0.00264  -0.02971  -3.09017
   D76       -0.96136  -0.00012  -0.03117  -0.00345  -0.03251  -0.99387
   D77        1.07915  -0.00023  -0.02965  -0.00566  -0.03194   1.04721
   D78        1.13784  -0.00021  -0.02882  -0.00496  -0.03087   1.10697
   D79       -3.04624  -0.00038  -0.03132  -0.00577  -0.03367  -3.07991
   D80       -1.00573  -0.00049  -0.02981  -0.00798  -0.03309  -1.03883
   D81        1.67168  -0.00017  -0.01619  -0.02453  -0.02597   1.64571
   D82       -1.34060  -0.00036  -0.01811  -0.02886  -0.02968  -1.37027
   D83       -0.43645  -0.00023  -0.01435  -0.02352  -0.02375  -0.46020
   D84        2.83446  -0.00041  -0.01627  -0.02785  -0.02746   2.80700
   D85       -2.47694   0.00030  -0.01464  -0.02102  -0.02300  -2.49994
   D86        0.79396   0.00011  -0.01656  -0.02534  -0.02670   0.76726
   D87       -3.01258  -0.00036  -0.00186  -0.00603  -0.00437  -3.01695
   D88        0.18340  -0.00008   0.00382  -0.00093   0.00346   0.18686
   D89        0.01685  -0.00018  -0.00009  -0.00220  -0.00102   0.01583
   D90       -3.07036   0.00010   0.00559   0.00290   0.00680  -3.06355
   D91        3.03463   0.00027   0.00202   0.00391   0.00367   3.03830
   D92       -0.13795   0.00021  -0.00122   0.00198  -0.00039  -0.13834
   D93       -0.00657   0.00014   0.00061   0.00063   0.00090  -0.00567
   D94        3.10404   0.00008  -0.00264  -0.00130  -0.00316   3.10088
   D95       -0.02121   0.00016  -0.00047   0.00300   0.00078  -0.02043
   D96        3.02332   0.00008  -0.00209  -0.00046  -0.00217   3.02115
   D97        3.07074  -0.00011  -0.00555  -0.00160  -0.00619   3.06455
   D98       -0.16792  -0.00019  -0.00717  -0.00506  -0.00913  -0.17705
   D99       -0.00662  -0.00006  -0.00092   0.00125  -0.00043  -0.00705
   D100       3.09905   0.00006  -0.00164   0.00019  -0.00160   3.09746
   D101      -3.11706   0.00000   0.00234   0.00317   0.00364  -3.11342
   D102      -0.01138   0.00011   0.00162   0.00211   0.00248  -0.00891
   D103       0.01684  -0.00006   0.00084  -0.00258  -0.00020   0.01664
   D104      -3.01776   0.00003   0.00317   0.00183   0.00387  -3.01390
   D105      -3.08789  -0.00017   0.00156  -0.00147   0.00097  -3.08692
   D106       0.16069  -0.00009   0.00388   0.00294   0.00504   0.16573
   D107      -1.20296   0.00012   0.03497   0.05042   0.05518  -1.14778
   D108      -3.08692  -0.00002   0.03782   0.05263   0.05857  -3.02835
   D109       0.76310   0.00023   0.03970   0.05339   0.06113   0.82423
   D110       1.81701   0.00000   0.03263   0.04570   0.05099   1.86801
   D111      -0.06695  -0.00014   0.03549   0.04791   0.05439  -0.01256
   D112      -2.50011   0.00011   0.03736   0.04868   0.05695  -2.44316
   D113      -1.02183   0.00013  -0.00682  -0.00813  -0.00995  -1.03179
   D114       3.13926  -0.00031  -0.00888  -0.01175  -0.01352   3.12574
   D115       1.10750  -0.00002  -0.00869  -0.01062  -0.01276   1.09474
   D116       1.09693   0.00017  -0.00909  -0.00627  -0.01173   1.08520
   D117      -1.02516  -0.00028  -0.01115  -0.00990  -0.01529  -1.04046
   D118      -3.05692   0.00002  -0.01096  -0.00877  -0.01454  -3.07145
   D119      -3.09839  -0.00004  -0.00643  -0.00713  -0.00927  -3.10767
   D120       1.06270  -0.00049  -0.00849  -0.01075  -0.01284   1.04986
   D121      -0.96906  -0.00019  -0.00830  -0.00963  -0.01208  -0.98114
   D122       0.10992  -0.00038   0.05442   0.04759   0.07345   0.18337
   D123      -3.04741  -0.00045   0.05547   0.04829   0.07480  -2.97261
   D124       2.23021  -0.00002   0.05416   0.05433   0.07592   2.30613
   D125      -0.92712  -0.00009   0.05520   0.05503   0.07727  -0.84985
   D126      -2.01674  -0.00015   0.05978   0.04780   0.07885  -1.93789
   D127       1.10911  -0.00021   0.06082   0.04850   0.08020   1.18931
   D128       3.12324   0.00022   0.00079   0.00528   0.00284   3.12608
   D129      -0.02128   0.00020  -0.00174   0.00006  -0.00181  -0.02309
   D130      -0.00499   0.00027  -0.00009   0.00470   0.00171  -0.00328
   D131       3.13368   0.00025  -0.00263  -0.00053  -0.00294   3.13074
   D132      -3.12297  -0.00029  -0.00001  -0.00801  -0.00318  -3.12615
   D133       0.01878  -0.00012  -0.00220  -0.00388  -0.00377   0.01501
   D134       0.00629  -0.00034   0.00082  -0.00747  -0.00211   0.00418
   D135      -3.13515  -0.00017  -0.00137  -0.00334  -0.00270  -3.13785
   D136       0.00187  -0.00010  -0.00068  -0.00021  -0.00068   0.00119
   D137       3.10078  -0.00010  -0.03329  -0.04345  -0.05100   3.04978
   D138      -3.13701  -0.00008   0.00168   0.00463   0.00363  -3.13337
   D139      -0.03810  -0.00009  -0.03093  -0.03861  -0.04668  -0.08479
   D140      -0.00544   0.00030  -0.00130   0.00774   0.00179  -0.00365
   D141       3.13769   0.00017  -0.00212   0.00475  -0.00033   3.13736
   D142       3.13600   0.00013   0.00088   0.00363   0.00238   3.13838
   D143      -0.00406   0.00000   0.00006   0.00064   0.00026  -0.00379
   D144       0.00220  -0.00013   0.00120  -0.00460  -0.00068   0.00151
   D145      -3.08436  -0.00014   0.04295   0.05077   0.06295  -3.02141
   D146      -3.14096   0.00001   0.00204  -0.00155   0.00148  -3.13949
   D147       0.05566  -0.00001   0.04379   0.05382   0.06511   0.12077
   D148      -1.06240   0.00001  -0.01509  -0.00815  -0.01843  -1.08083
   D149       0.95993  -0.00034  -0.01792  -0.01374  -0.02342   0.93651
   D150       3.06978   0.00026  -0.01533  -0.00323  -0.01672   3.05307
   D151       2.01989   0.00004  -0.06023  -0.06789  -0.08736   1.93253
   D152      -2.24097  -0.00031  -0.06306  -0.07348  -0.09234  -2.33331
   D153      -0.13111   0.00028  -0.06048  -0.06297  -0.08564  -0.21676
   D154      -0.50313  -0.00008  -0.06377  -0.08208  -0.09668  -0.59980
   D155       1.55371   0.00031  -0.05553  -0.06628  -0.08198   1.47173
   D156      -2.56416   0.00015  -0.06210  -0.07745  -0.09316  -2.65732
   D157      -0.50733   0.00054  -0.05386  -0.06165  -0.07846  -0.58579
   D158       1.63129  -0.00026  -0.06732  -0.08990  -0.10335   1.52794
   D159      -2.59506   0.00012  -0.05908  -0.07410  -0.08866  -2.68372
   D160       1.81328   0.00048   0.00036  -0.00180   0.00091   1.81419
   D161      -0.34760  -0.00021   0.00731  -0.00095   0.00808  -0.33951
   D162      -1.60162   0.00032   0.03476   0.03294   0.04835  -1.55328
   D163       0.69329   0.00025   0.05138   0.05223   0.07260   0.76589
         Item               Value     Threshold  Converged?
 Maximum Force            0.004203     0.000450     NO 
 RMS     Force            0.000635     0.000300     NO 
 Maximum Displacement     0.315154     0.001800     NO 
 RMS     Displacement     0.064346     0.001200     NO 
 Predicted change in Energy=-4.597625D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.143288   -2.708015    2.987121
      2          6           0       -2.407056   -3.636188    1.979755
      3          6           0       -1.201185   -2.961090    1.390023
      4          6           0       -1.048900   -2.185146    0.252345
      5          7           0        0.043448   -2.910231    2.038037
      6          6           0        0.893740   -2.122567    1.307861
      7          7           0        0.258454   -1.662618    0.214764
      8          6           0       -4.586410    0.187292    0.977783
      9          6           0       -5.097677    0.756797   -0.361748
     10          6           0       -4.883411   -0.195549   -1.553539
     11          6           0       -3.422165   -0.433455   -1.917873
     12          8           0       -2.617972    0.627978   -1.877873
     13          8           0       -2.993109   -1.584520   -2.270380
     14          6           0       -1.663797    4.123403    2.691025
     15          6           0       -1.585024    4.373362    1.160583
     16          6           0       -0.582967    3.466723    0.507185
     17          6           0       -0.729885    2.238700   -0.113421
     18          7           0        0.804100    3.693120    0.551100
     19          6           0        1.446988    2.626365   -0.019689
     20          7           0        0.541250    1.716841   -0.422635
     21          6           0        5.522179    0.046640    2.317172
     22          6           0        6.030029   -0.228347    0.887043
     23          6           0        4.898805   -0.364850   -0.093545
     24          6           0        3.547761   -0.098444    0.043018
     25          7           0        5.040457   -0.805706   -1.419222
     26          6           0        3.811778   -0.789935   -2.032650
     27          7           0        2.878383   -0.364645   -1.168535
     28         30           0        0.801473   -0.201402   -1.172127
     29          1           0       -4.041841   -3.202655    3.375701
     30          1           0       -3.445645   -1.776370    2.504399
     31          1           0       -2.501246   -2.459035    3.842950
     32          1           0       -3.088696   -3.911939    1.167004
     33          1           0       -2.115036   -4.570163    2.481380
     34          1           0       -1.765117   -2.010629   -0.537356
     35          1           0        0.276513   -3.396845    2.895253
     36          1           0        1.923091   -1.941903    1.569535
     37          1           0       -3.506558   -0.017440    0.936034
     38          1           0       -5.107731   -0.750045    1.218847
     39          1           0       -4.761710    0.893683    1.800051
     40          1           0       -6.174538    0.965806   -0.268641
     41          1           0       -4.591460    1.706169   -0.578674
     42          1           0       -5.344725   -1.174671   -1.374418
     43          1           0       -5.365481    0.229516   -2.449095
     44          1           0       -1.917395    3.077029    2.899494
     45          1           0       -2.437425    4.757998    3.140072
     46          1           0       -0.712809    4.356952    3.188217
     47          1           0       -2.566316    4.190803    0.709533
     48          1           0       -1.337566    5.428041    0.967311
     49          1           0       -1.636681    1.725105   -0.402755
     50          1           0        1.250079    4.525979    0.916220
     51          1           0        2.514683    2.562557   -0.150108
     52          1           0        4.924937    0.967882    2.361199
     53          1           0        4.909538   -0.784692    2.688196
     54          1           0        6.369881    0.174660    2.997851
     55          1           0        6.636356   -1.147774    0.884529
     56          1           0        6.697608    0.589578    0.574848
     57          1           0        3.025429    0.253473    0.917377
     58          1           0        5.909237   -1.090559   -1.857232
     59          1           0        3.641060   -1.079238   -3.057742
     60          8           0       -0.522691   -0.339970   -2.598491
     61          1           0       -0.938374   -1.178219   -2.893904
     62          1           0       -1.455817    0.259603   -2.333543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1695351      0.0985427      0.0857296
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3037.5573320429 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20130 LenP2D=   75952.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.007431    0.000146   -0.000921 Ang=   0.86 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46084247     A.U. after   11 cycles
            NFock= 11  Conv=0.90D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20130 LenP2D=   75952.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000209164    0.000328352    0.000367669
      3        6           0.000051822    0.000207935    0.000044974
      4        6           0.001443065   -0.001610988    0.000494963
      5        7           0.000045975    0.000944598   -0.000525378
      6        6          -0.000333805   -0.001430329   -0.000839269
      7        7          -0.001041790    0.000796251    0.001618401
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000727887    0.001731819    0.001590863
     10        6          -0.000413508   -0.002662136   -0.003167593
     11        6          -0.001558643    0.001498360   -0.001146446
     12        8           0.002303860    0.000805435   -0.000415285
     13        8          -0.001485845   -0.001393055    0.001799753
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000732538    0.000780782   -0.000108193
     16        6           0.001429761   -0.000048557    0.000191772
     17        6           0.000944351   -0.000407935    0.000529236
     18        7          -0.000621880   -0.000931188   -0.000823626
     19        6          -0.001246062    0.000970667    0.000041562
     20        7          -0.000145583    0.000672948    0.000629921
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001522340   -0.001218359   -0.000733711
     23        6          -0.001214999   -0.000099444   -0.001450878
     24        6           0.000124757   -0.000823296   -0.000910081
     25        7          -0.000918429    0.000909614   -0.000494096
     26        6           0.000164225    0.000042414    0.000189188
     27        7           0.001723394   -0.000440522    0.001651587
     28       30          -0.000249706   -0.000067046   -0.001663871
     29        1           0.000313440   -0.000054105   -0.000231368
     30        1          -0.000267403    0.000302775   -0.000140459
     31        1          -0.000188896   -0.000063648   -0.000148413
     32        1           0.000394537    0.000346819    0.000383239
     33        1          -0.000438817    0.000059033   -0.000547953
     34        1          -0.000509502    0.000742301   -0.000552753
     35        1          -0.000091242    0.000408855   -0.000032978
     36        1          -0.000183507    0.000174280    0.000138878
     37        1          -0.000754397   -0.000019833   -0.000396250
     38        1           0.000573953    0.000488077    0.000432172
     39        1          -0.000452409   -0.000170254    0.000201205
     40        1           0.001315890    0.000709180   -0.000760808
     41        1          -0.001002129    0.000162289   -0.000065991
     42        1          -0.000320681    0.000563685   -0.000038010
     43        1           0.000454172   -0.000597609    0.001005315
     44        1           0.000283751    0.000350060    0.000116852
     45        1           0.000149939   -0.000109572   -0.000090038
     46        1          -0.000098064   -0.000673505   -0.000120954
     47        1           0.000256867    0.000074521   -0.000159468
     48        1          -0.000505664   -0.000924954   -0.000016279
     49        1          -0.000305249    0.000147663   -0.000001504
     50        1           0.000030782   -0.000301444   -0.000002854
     51        1          -0.000115325   -0.000100873    0.000250629
     52        1           0.000686232   -0.000776335   -0.000069812
     53        1           0.000382851    0.000342081    0.000252246
     54        1           0.000005433   -0.000497451    0.000398329
     55        1          -0.000346790    0.001177949    0.000000117
     56        1          -0.000321673   -0.000893981   -0.000234114
     57        1          -0.000087286    0.000359139   -0.000535751
     58        1          -0.000231657    0.000310951    0.000100822
     59        1           0.000030201   -0.000127454    0.000168705
     60        8           0.005354816    0.000267363    0.002462855
     61        1           0.001446639   -0.003342361   -0.002833965
     62        1          -0.005302673    0.003164801    0.001127522
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005354816 RMS     0.001035592

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005045956 RMS     0.000622188
 Search for a local minimum.
 Step number  12 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -5.42D-04 DEPred=-4.60D-04 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 5.66D-01 DXNew= 2.8521D+00 1.6988D+00
 Trust test= 1.18D+00 RLast= 5.66D-01 DXMaxT set to 1.70D+00
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00085   0.00198   0.00230   0.00233   0.00249
     Eigenvalues ---    0.00380   0.00402   0.00650   0.00781   0.00840
     Eigenvalues ---    0.00954   0.01068   0.01234   0.01386   0.01401
     Eigenvalues ---    0.01464   0.01512   0.01548   0.01745   0.01757
     Eigenvalues ---    0.01829   0.01856   0.01900   0.01910   0.01922
     Eigenvalues ---    0.01959   0.02002   0.02089   0.02157   0.02229
     Eigenvalues ---    0.02288   0.02305   0.02326   0.02801   0.03046
     Eigenvalues ---    0.03559   0.03809   0.04040   0.04162   0.04302
     Eigenvalues ---    0.04601   0.04782   0.04865   0.05134   0.05347
     Eigenvalues ---    0.05357   0.05366   0.05392   0.05416   0.05438
     Eigenvalues ---    0.05447   0.05490   0.05502   0.05521   0.05537
     Eigenvalues ---    0.05550   0.07029   0.07898   0.08468   0.09215
     Eigenvalues ---    0.09235   0.09306   0.09708   0.09872   0.10977
     Eigenvalues ---    0.11174   0.12096   0.12338   0.12579   0.12723
     Eigenvalues ---    0.12776   0.12950   0.13428   0.14154   0.14588
     Eigenvalues ---    0.15654   0.15892   0.15956   0.15969   0.15980
     Eigenvalues ---    0.15984   0.15990   0.15994   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16013   0.16019   0.16047
     Eigenvalues ---    0.16178   0.16381   0.17430   0.18257   0.20326
     Eigenvalues ---    0.21553   0.21978   0.22090   0.22379   0.22682
     Eigenvalues ---    0.22782   0.22854   0.23060   0.23494   0.23555
     Eigenvalues ---    0.23693   0.24538   0.24680   0.24884   0.25830
     Eigenvalues ---    0.26391   0.27012   0.27430   0.27612   0.28798
     Eigenvalues ---    0.29871   0.31775   0.32054   0.32252   0.33068
     Eigenvalues ---    0.33837   0.33908   0.33916   0.33934   0.33959
     Eigenvalues ---    0.33980   0.34005   0.34026   0.34049   0.34104
     Eigenvalues ---    0.34141   0.34157   0.34216   0.34259   0.34267
     Eigenvalues ---    0.34285   0.34300   0.34341   0.34361   0.34405
     Eigenvalues ---    0.34722   0.35282   0.35621   0.36097   0.36219
     Eigenvalues ---    0.36347   0.36405   0.36488   0.39267   0.39650
     Eigenvalues ---    0.39867   0.42870   0.42992   0.43130   0.45288
     Eigenvalues ---    0.45478   0.45488   0.45578   0.45609   0.45651
     Eigenvalues ---    0.46814   0.49814   0.50061   0.50577   0.54221
     Eigenvalues ---    0.54552   0.55367   0.58837   0.660221000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-2.45741770D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    3.13344   -4.10956    1.74191    0.90106   -0.66685
 Iteration  1 RMS(Cart)=  0.05803632 RMS(Int)=  0.00150336
 Iteration  2 RMS(Cart)=  0.00228819 RMS(Int)=  0.00030028
 Iteration  3 RMS(Cart)=  0.00000537 RMS(Int)=  0.00030024
 New curvilinear step failed, DQL= 5.89D-06 SP=-7.68D-04.
 ITry= 1 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05533240 RMS(Int)=  0.00130911
 Iteration  2 RMS(Cart)=  0.00205103 RMS(Int)=  0.00031032
 Iteration  3 RMS(Cart)=  0.00000364 RMS(Int)=  0.00031030
 New curvilinear step failed, DQL= 8.01D-06 SP=-5.13D-04.
 ITry= 2 IFail=1 DXMaxC= 3.34D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05268410 RMS(Int)=  0.00119550
 Iteration  2 RMS(Cart)=  0.00184252 RMS(Int)=  0.00032100
 Iteration  3 RMS(Cart)=  0.00000254 RMS(Int)=  0.00032099
 New curvilinear step failed, DQL= 1.42D-05 SP=-2.09D-04.
 ITry= 3 IFail=1 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05006588 RMS(Int)=  0.00109239
 Iteration  2 RMS(Cart)=  0.00164782 RMS(Int)=  0.00033202
 Iteration  3 RMS(Cart)=  0.00000162 RMS(Int)=  0.00033202
 New curvilinear step failed, DQL= 1.93D-05 SP=-9.24D-05.
 ITry= 4 IFail=1 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04748320 RMS(Int)=  0.00100022
 Iteration  2 RMS(Cart)=  0.00146733 RMS(Int)=  0.00034316
 Iteration  3 RMS(Cart)=  0.00000051 RMS(Int)=  0.00034316
 ITry= 5 IFail=0 DXMaxC= 2.75D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00053   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00065   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390  -0.00008   0.00000   0.00000   0.00000   5.47390
    X8       -8.67310  -0.00117   0.00000   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00141   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00123   0.00000   0.00000   0.00000   1.84606
   X14       -3.41501   0.00090   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00054   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475  -0.00029   0.00000   0.00000   0.00000   5.29475
   X21       10.43326   0.00170   0.00000   0.00000   0.00000  10.43326
   Y21        0.31747  -0.00146   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00148   0.00000   0.00000   0.00000   4.33661
    R1        2.93871  -0.00075  -0.00175  -0.00102  -0.00217   2.93654
    R2        2.07273  -0.00030  -0.00121   0.00021  -0.00108   2.07165
    R3        2.06353   0.00040   0.00072   0.00014   0.00078   2.06431
    R4        2.07582  -0.00024  -0.00029  -0.00013  -0.00046   2.07536
    R5        2.83941  -0.00066  -0.00126  -0.00129  -0.00205   2.83737
    R6        2.07116  -0.00062  -0.00193   0.00010  -0.00188   2.06928
    R7        2.07802  -0.00042  -0.00107   0.00006  -0.00103   2.07699
    R8        2.61820  -0.00081  -0.00177  -0.00012  -0.00177   2.61643
    R9        2.65345  -0.00048   0.00010   0.00026   0.00022   2.65367
   R10        2.66151  -0.00098  -0.00247  -0.00025  -0.00259   2.65892
   R11        2.04147   0.00086   0.00203  -0.00007   0.00199   2.04346
   R12        2.58870  -0.00105  -0.00182  -0.00060  -0.00224   2.58645
   R13        1.91407  -0.00025  -0.00049  -0.00002  -0.00050   1.91358
   R14        2.54237  -0.00082  -0.00095  -0.00035  -0.00117   2.54120
   R15        2.03589  -0.00011  -0.00016  -0.00018  -0.00027   2.03562
   R16        3.94292  -0.00028  -0.00155   0.00117  -0.00084   3.94208
   R17        2.91537   0.00186   0.00213   0.00494   0.00529   2.92066
   R18        2.07847  -0.00072  -0.00215  -0.00033  -0.00282   2.07566
   R19        2.07740  -0.00060  -0.00099  -0.00113  -0.00156   2.07584
   R20        2.07512   0.00013   0.00064  -0.00015   0.00082   2.07594
   R21        2.91118   0.00263   0.00891  -0.00184   0.00755   2.91873
   R22        2.08040  -0.00126  -0.00311  -0.00041  -0.00335   2.07705
   R23        2.07407  -0.00027  -0.00125  -0.00023  -0.00138   2.07269
   R24        2.88118   0.00002   0.00262  -0.00204   0.00092   2.88210
   R25        2.07317  -0.00039  -0.00029  -0.00004  -0.00031   2.07286
   R26        2.08307  -0.00125  -0.00302   0.00017  -0.00292   2.08015
   R27        2.51764   0.00149   0.00480   0.00363   0.00710   2.52474
   R28        2.41508   0.00108  -0.00268  -0.00225  -0.00380   2.41128
   R29        2.45951  -0.00133  -0.03148  -0.03901  -0.05539   2.40411
   R30        4.12973   0.00220   0.08836   0.11987   0.16016   4.28990
   R31        2.93421   0.00019   0.00121  -0.00066   0.00105   2.93527
   R32        2.07239  -0.00038  -0.00100   0.00009  -0.00085   2.07154
   R33        2.07255  -0.00021  -0.00046  -0.00014  -0.00059   2.07196
   R34        2.07537  -0.00029  -0.00078  -0.00002  -0.00096   2.07441
   R35        2.83650   0.00004   0.00048  -0.00021   0.00041   2.83691
   R36        2.06984  -0.00018  -0.00077   0.00041  -0.00053   2.06931
   R37        2.07950  -0.00099  -0.00251  -0.00036  -0.00272   2.07678
   R38        2.61492  -0.00030  -0.00085   0.00016  -0.00049   2.61442
   R39        2.65716  -0.00133  -0.00220  -0.00039  -0.00252   2.65463
   R40        2.66159  -0.00072  -0.00214  -0.00043  -0.00227   2.65932
   R41        2.04385   0.00018   0.00029  -0.00042   0.00004   2.04389
   R42        2.58904  -0.00133  -0.00185  -0.00004  -0.00202   2.58702
   R43        1.91401  -0.00024  -0.00036  -0.00004  -0.00038   1.91362
   R44        2.54234  -0.00059  -0.00101  -0.00053  -0.00133   2.54101
   R45        2.03622  -0.00014  -0.00039   0.00040  -0.00015   2.03607
   R46        3.92277   0.00034  -0.00486  -0.00110  -0.00539   3.91738
   R47        2.91459   0.00220   0.00359   0.00093   0.00431   2.91890
   R48        2.07640  -0.00103  -0.00101  -0.00105  -0.00191   2.07449
   R49        2.07362  -0.00039  -0.00057  -0.00028  -0.00103   2.07260
   R50        2.06863   0.00019  -0.00009   0.00063   0.00079   2.06942
   R51        2.84079   0.00084   0.00375  -0.00070   0.00284   2.84363
   R52        2.08126  -0.00116  -0.00256  -0.00065  -0.00295   2.07831
   R53        2.08053  -0.00082  -0.00242   0.00016  -0.00232   2.07821
   R54        2.61503  -0.00105  -0.00110  -0.00071  -0.00221   2.61282
   R55        2.65359  -0.00035  -0.00128   0.00021  -0.00078   2.65281
   R56        2.66364  -0.00196  -0.00223  -0.00124  -0.00379   2.65985
   R57        2.03633  -0.00029  -0.00089   0.00038  -0.00066   2.03567
   R58        2.59533  -0.00120  -0.00288   0.00038  -0.00228   2.59305
   R59        1.91579  -0.00032  -0.00059  -0.00008  -0.00064   1.91515
   R60        2.53448  -0.00062  -0.00077   0.00004  -0.00087   2.53362
   R61        2.03850  -0.00013  -0.00028  -0.00004  -0.00030   2.03820
   R62        3.93690  -0.00017  -0.00205   0.00082  -0.00211   3.93479
   R63        3.68721  -0.00114  -0.00220  -0.00793  -0.00715   3.68005
   R64        1.85417   0.00380   0.00399  -0.00276   0.00211   1.85628
   R65        2.15496   0.00505   0.02432   0.02963   0.04152   2.19648
    A1        1.92642  -0.00043  -0.00355  -0.00074  -0.00406   1.92236
    A2        1.93259   0.00017   0.00218   0.00013   0.00221   1.93480
    A3        1.94256   0.00014   0.00034   0.00125   0.00108   1.94364
    A4        1.89076   0.00007   0.00055  -0.00023   0.00042   1.89118
    A5        1.88076   0.00009  -0.00005  -0.00053  -0.00031   1.88044
    A6        1.88901  -0.00003   0.00054   0.00009   0.00066   1.88967
    A7        1.94553   0.00057   0.00364  -0.00007   0.00348   1.94902
    A8        1.91356  -0.00007  -0.00134   0.00042  -0.00102   1.91255
    A9        1.91470  -0.00014   0.00034   0.00038   0.00056   1.91525
   A10        1.89771  -0.00034  -0.00402  -0.00074  -0.00443   1.89328
   A11        1.92573  -0.00001   0.00141   0.00105   0.00206   1.92779
   A12        1.86476  -0.00004  -0.00026  -0.00109  -0.00092   1.86383
   A13        2.29445  -0.00021   0.00004   0.00099   0.00073   2.29518
   A14        2.14900   0.00035   0.00030  -0.00126  -0.00058   2.14841
   A15        1.83510  -0.00014  -0.00024   0.00044   0.00006   1.83516
   A16        1.90892   0.00000  -0.00001  -0.00068  -0.00050   1.90842
   A17        2.23681   0.00039   0.00243   0.00136   0.00326   2.24007
   A18        2.13645  -0.00038  -0.00229  -0.00014  -0.00235   2.13410
   A19        1.90184   0.00006   0.00004  -0.00037  -0.00019   1.90165
   A20        2.18601   0.00005   0.00034   0.00044   0.00060   2.18661
   A21        2.19508  -0.00011  -0.00038   0.00011  -0.00032   2.19476
   A22        1.91405  -0.00006  -0.00061   0.00008  -0.00055   1.91350
   A23        2.16519   0.00001   0.00081  -0.00029   0.00061   2.16580
   A24        2.20332   0.00006   0.00018   0.00017   0.00025   2.20357
   A25        1.86482   0.00014   0.00080   0.00050   0.00113   1.86595
   A26        2.11664  -0.00035   0.00337   0.00204   0.00483   2.12147
   A27        2.28709   0.00026  -0.00337  -0.00245  -0.00503   2.28205
   A28        1.94027  -0.00064  -0.00799   0.00175  -0.00673   1.93353
   A29        1.92623   0.00093   0.00619  -0.00112   0.00540   1.93163
   A30        1.93885   0.00002   0.00001   0.00197   0.00098   1.93982
   A31        1.89146  -0.00021   0.00049  -0.00068   0.00035   1.89181
   A32        1.88062   0.00040   0.00279   0.00030   0.00310   1.88373
   A33        1.88451  -0.00052  -0.00141  -0.00235  -0.00307   1.88144
   A34        1.97950  -0.00059  -0.00420  -0.00052  -0.00528   1.97422
   A35        1.89739   0.00070   0.00270   0.00325   0.00510   1.90249
   A36        1.91566   0.00030   0.00085   0.00189   0.00203   1.91770
   A37        1.89530  -0.00011   0.00208  -0.00155   0.00137   1.89667
   A38        1.89408   0.00030   0.00425  -0.00120   0.00380   1.89788
   A39        1.87931  -0.00062  -0.00600  -0.00201  -0.00726   1.87206
   A40        1.99833  -0.00102   0.00189  -0.00067   0.00017   1.99850
   A41        1.94650  -0.00008  -0.00187  -0.00092  -0.00215   1.94435
   A42        1.90637   0.00039   0.00467   0.00227   0.00644   1.91281
   A43        1.87838   0.00068  -0.00002  -0.00022   0.00024   1.87863
   A44        1.85998   0.00032   0.00073  -0.00017   0.00124   1.86122
   A45        1.86806  -0.00024  -0.00613  -0.00027  -0.00639   1.86167
   A46        2.03423   0.00099   0.00518  -0.00244   0.00327   2.03751
   A47        2.12729  -0.00109  -0.00179   0.00231  -0.00042   2.12687
   A48        2.12140   0.00011  -0.00346   0.00037  -0.00262   2.11878
   A49        1.87862  -0.00005   0.00342   0.00400   0.00542   1.88403
   A50        1.79969   0.00079  -0.00426  -0.00781  -0.00841   1.79129
   A51        1.93125   0.00015  -0.00030   0.00009  -0.00038   1.93087
   A52        1.92431   0.00003   0.00212  -0.00078   0.00160   1.92592
   A53        1.94772   0.00012   0.00045  -0.00020   0.00034   1.94806
   A54        1.88718  -0.00003   0.00028   0.00019   0.00036   1.88755
   A55        1.89345  -0.00039  -0.00470  -0.00016  -0.00475   1.88871
   A56        1.87801   0.00010   0.00213   0.00090   0.00281   1.88082
   A57        1.94517   0.00093   0.00421   0.00108   0.00488   1.95005
   A58        1.91093  -0.00023  -0.00252  -0.00035  -0.00261   1.90832
   A59        1.91645  -0.00005   0.00236   0.00023   0.00236   1.91881
   A60        1.89458  -0.00038  -0.00421   0.00107  -0.00357   1.89101
   A61        1.93086  -0.00029   0.00067  -0.00069   0.00022   1.93108
   A62        1.86386  -0.00003  -0.00085  -0.00144  -0.00171   1.86215
   A63        2.29214  -0.00031  -0.00105  -0.00106  -0.00141   2.29073
   A64        2.15041   0.00033   0.00211   0.00159   0.00267   2.15308
   A65        1.83551   0.00000  -0.00007   0.00005  -0.00003   1.83548
   A66        1.90865  -0.00010   0.00008  -0.00036  -0.00025   1.90840
   A67        2.25289  -0.00024  -0.00003   0.00012   0.00006   2.25294
   A68        2.11999   0.00032  -0.00058  -0.00007  -0.00061   2.11938
   A69        1.90129   0.00012   0.00014   0.00009   0.00023   1.90151
   A70        2.18709   0.00007   0.00053   0.00009   0.00058   2.18766
   A71        2.19422  -0.00019  -0.00073  -0.00032  -0.00092   2.19330
   A72        1.91267   0.00028   0.00011  -0.00029   0.00004   1.91272
   A73        2.16699  -0.00016   0.00004   0.00093   0.00054   2.16753
   A74        2.20286  -0.00012  -0.00004  -0.00060  -0.00045   2.20241
   A75        1.86644  -0.00030  -0.00019   0.00048   0.00005   1.86649
   A76        2.13506   0.00014  -0.00366  -0.00252  -0.00456   2.13050
   A77        2.27637   0.00016   0.00340   0.00250   0.00433   2.28069
   A78        1.94509  -0.00008  -0.00017  -0.00029  -0.00024   1.94485
   A79        1.94151   0.00036  -0.00062   0.00038  -0.00028   1.94123
   A80        1.92031   0.00025   0.00202  -0.00115   0.00101   1.92131
   A81        1.89460  -0.00005   0.00071   0.00047   0.00138   1.89598
   A82        1.87334   0.00001   0.00031   0.00118   0.00088   1.87422
   A83        1.88673  -0.00053  -0.00230  -0.00056  -0.00278   1.88395
   A84        1.95331   0.00034   0.00210  -0.00133  -0.00002   1.95329
   A85        1.90947   0.00009   0.00256  -0.00022   0.00282   1.91229
   A86        1.90724   0.00009  -0.00363   0.00185  -0.00209   1.90515
   A87        1.91450  -0.00005   0.00269  -0.00016   0.00293   1.91744
   A88        1.91641  -0.00030  -0.00275   0.00069  -0.00199   1.91443
   A89        1.86057  -0.00020  -0.00115  -0.00080  -0.00176   1.85881
   A90        2.28211  -0.00034   0.00032  -0.00073  -0.00138   2.28073
   A91        2.17537   0.00036  -0.00024   0.00066   0.00126   2.17663
   A92        1.82564  -0.00002  -0.00006   0.00009   0.00015   1.82579
   A93        1.92033  -0.00008  -0.00031  -0.00019  -0.00053   1.91980
   A94        2.23470   0.00038   0.00118   0.00045   0.00153   2.23623
   A95        2.12813  -0.00030  -0.00092  -0.00023  -0.00098   2.12715
   A96        1.90479  -0.00007   0.00025   0.00014   0.00018   1.90497
   A97        2.19265   0.00001  -0.00016  -0.00046  -0.00036   2.19230
   A98        2.18574   0.00006  -0.00009   0.00031   0.00018   2.18592
   A99        1.91610  -0.00037  -0.00008  -0.00114  -0.00138   1.91472
   A100       2.16874   0.00016   0.00016   0.00035   0.00067   2.16942
   A101       2.19834   0.00022  -0.00007   0.00080   0.00071   2.19905
   A102       1.85790   0.00055   0.00024   0.00109   0.00159   1.85950
   A103       2.04892  -0.00001   0.00166   0.00176   0.00244   2.05136
   A104       2.37106  -0.00053  -0.00810  -0.00464  -0.00830   2.36276
   A105       1.95469  -0.00047  -0.00655  -0.00605  -0.01028   1.94441
   A106       1.77566   0.00039  -0.00197  -0.00155  -0.00308   1.77258
   A107       1.83336  -0.00025   0.00451   0.00091   0.00505   1.83840
   A108       1.76885   0.00009   0.00822   0.00436   0.01028   1.77913
   A109       1.81779   0.00070   0.00034   0.00423   0.00317   1.82096
   A110       2.30805  -0.00056  -0.00618  -0.00355  -0.00781   2.30023
   A111       2.17521  -0.00099   0.01254   0.01181   0.01991   2.19511
   A112       1.92638   0.00119  -0.00740  -0.00654  -0.01162   1.91475
   A113       1.74413   0.00009   0.00840   0.01145   0.01425   1.75839
   A114       2.06152  -0.00124  -0.03205  -0.04159  -0.05826   2.00326
   A115       2.86073   0.00013   0.02186   0.02822   0.03812   2.89885
    D1        3.10188  -0.00011   0.00429  -0.00233   0.00287   3.10475
    D2        0.99969   0.00000   0.00786  -0.00163   0.00686   1.00655
    D3       -1.04300   0.00017   0.00876  -0.00078   0.00825  -1.03475
    D4        1.00828  -0.00002   0.00449  -0.00164   0.00356   1.01184
    D5       -1.09391   0.00009   0.00806  -0.00095   0.00754  -1.08637
    D6       -3.13660   0.00026   0.00896  -0.00009   0.00893  -3.12767
    D7       -1.09377  -0.00019   0.00212  -0.00268   0.00051  -1.09326
    D8        3.08723  -0.00008   0.00569  -0.00198   0.00449   3.09172
    D9        1.04454   0.00009   0.00659  -0.00112   0.00588   1.05042
   D10       -1.58130  -0.00018  -0.03447  -0.04273  -0.06014  -1.64144
   D11        1.44088  -0.00016  -0.03315  -0.04058  -0.05756   1.38332
   D12        0.53017  -0.00014  -0.03649  -0.04275  -0.06215   0.46803
   D13       -2.73083  -0.00012  -0.03517  -0.04060  -0.05957  -2.79040
   D14        2.56993  -0.00039  -0.03836  -0.04390  -0.06470   2.50523
   D15       -0.69107  -0.00037  -0.03704  -0.04175  -0.06212  -0.75319
   D16        3.02906   0.00005   0.00139  -0.00321  -0.00068   3.02838
   D17       -0.16039   0.00025   0.00484   0.00940   0.01045  -0.14994
   D18       -0.00899   0.00000   0.00021  -0.00497  -0.00287  -0.01187
   D19        3.08474   0.00020   0.00366   0.00764   0.00826   3.09300
   D20       -3.04208  -0.00019  -0.00619   0.00539  -0.00286  -3.04494
   D21        0.12256  -0.00015  -0.00618  -0.00273  -0.00781   0.11475
   D22        0.00690  -0.00019  -0.00516   0.00712  -0.00081   0.00609
   D23       -3.11165  -0.00015  -0.00516  -0.00099  -0.00576  -3.11740
   D24        0.00789   0.00018   0.00486   0.00104   0.00556   0.01345
   D25       -2.96972  -0.00013   0.00038   0.00085   0.00089  -2.96883
   D26       -3.08913  -0.00002   0.00147  -0.01076  -0.00495  -3.09407
   D27        0.21644  -0.00034  -0.00300  -0.01094  -0.00962   0.20683
   D28       -0.00220   0.00031   0.00849  -0.00678   0.00438   0.00218
   D29       -3.10791  -0.00002  -0.00228  -0.00552  -0.00571  -3.11362
   D30        3.11620   0.00027   0.00850   0.00139   0.00937   3.12557
   D31        0.01049  -0.00006  -0.00228   0.00265  -0.00072   0.00977
   D32       -0.00342  -0.00030  -0.00812   0.00353  -0.00604  -0.00945
   D33        2.95212  -0.00003  -0.00180   0.00437   0.00060   2.95272
   D34        3.10132   0.00004   0.00297   0.00222   0.00433   3.10565
   D35       -0.22632   0.00031   0.00929   0.00307   0.01097  -0.21536
   D36        1.59907   0.00034   0.02446   0.02612   0.04032   1.63940
   D37       -2.80793   0.00046   0.03057   0.02821   0.04692  -2.76100
   D38       -0.36326  -0.00012   0.02462   0.02343   0.03859  -0.32467
   D39       -1.33386  -0.00002   0.01784   0.02540   0.03339  -1.30048
   D40        0.54232   0.00010   0.02395   0.02749   0.03999   0.58231
   D41        2.98699  -0.00048   0.01800   0.02271   0.03165   3.01865
   D42        1.05171   0.00006  -0.02188   0.00094  -0.02137   1.03034
   D43       -3.12136   0.00003  -0.02006   0.00093  -0.01949  -3.14085
   D44       -1.06995  -0.00014  -0.02521   0.00147  -0.02411  -1.09406
   D45       -1.04764   0.00013  -0.02140   0.00140  -0.02096  -1.06861
   D46        1.06246   0.00010  -0.01959   0.00139  -0.01908   1.04338
   D47        3.11388  -0.00007  -0.02473   0.00193  -0.02371   3.09017
   D48       -3.13735   0.00016  -0.02370   0.00380  -0.02130   3.12453
   D49       -1.02724   0.00013  -0.02188   0.00379  -0.01942  -1.04667
   D50        1.02417  -0.00004  -0.02702   0.00433  -0.02404   1.00012
   D51       -1.16124   0.00009  -0.01295  -0.01257  -0.01998  -1.18122
   D52        0.97688   0.00016  -0.01292  -0.01409  -0.02123   0.95566
   D53        3.03815   0.00007  -0.01863  -0.01355  -0.02635   3.01180
   D54        3.01067  -0.00034  -0.01506  -0.01526  -0.02398   2.98669
   D55       -1.13440  -0.00027  -0.01502  -0.01678  -0.02522  -1.15962
   D56        0.92686  -0.00036  -0.02073  -0.01624  -0.03034   0.89652
   D57        0.97246   0.00029  -0.01153  -0.01137  -0.01818   0.95428
   D58        3.11058   0.00037  -0.01149  -0.01289  -0.01942   3.09116
   D59       -1.11134   0.00028  -0.01720  -0.01235  -0.02454  -1.13588
   D60       -0.71032   0.00008   0.00938   0.01597   0.01904  -0.69129
   D61        2.45552  -0.00053   0.00166   0.00471   0.00399   2.45951
   D62       -2.88498   0.00036   0.01052   0.01780   0.02153  -2.86345
   D63        0.28086  -0.00025   0.00280   0.00654   0.00648   0.28735
   D64        1.39929   0.00016   0.01697   0.01830   0.02817   1.42746
   D65       -1.71805  -0.00045   0.00925   0.00704   0.01312  -1.70493
   D66       -3.04110  -0.00052   0.00185   0.00111   0.00294  -3.03816
   D67        0.07633   0.00007   0.00980   0.01235   0.01795   0.09428
   D68        3.01588   0.00012  -0.00936  -0.00869  -0.01314   3.00275
   D69       -0.10025  -0.00053  -0.01761  -0.02046  -0.02897  -0.12922
   D70       -0.56540   0.00058  -0.04069  -0.02765  -0.05654  -0.62193
   D71        0.31316   0.00091   0.02241   0.02254   0.03451   0.34768
   D72       -1.00326   0.00013  -0.05221   0.01439  -0.04367  -1.04693
   D73        1.09305   0.00010  -0.05645   0.01619  -0.04676   1.04629
   D74        3.13413  -0.00010  -0.05758   0.01437  -0.04899   3.08515
   D75       -3.09017   0.00005  -0.05373   0.01460  -0.04491  -3.13508
   D76       -0.99387   0.00002  -0.05796   0.01639  -0.04799  -1.04186
   D77        1.04721  -0.00018  -0.05910   0.01458  -0.05022   0.99699
   D78        1.10697  -0.00017  -0.05809   0.01411  -0.04973   1.05725
   D79       -3.07991  -0.00021  -0.06232   0.01591  -0.05281  -3.13272
   D80       -1.03883  -0.00041  -0.06345   0.01409  -0.05504  -1.09387
   D81        1.64571  -0.00015  -0.01798  -0.02438  -0.03242   1.61329
   D82       -1.37027  -0.00037  -0.02976  -0.03148  -0.04845  -1.41872
   D83       -0.46020  -0.00020  -0.01471  -0.02532  -0.02987  -0.49007
   D84        2.80700  -0.00041  -0.02650  -0.03242  -0.04589   2.76110
   D85       -2.49994   0.00023  -0.01156  -0.02381  -0.02582  -2.52575
   D86        0.76726   0.00001  -0.02335  -0.03092  -0.04184   0.72542
   D87       -3.01695  -0.00042  -0.01301  -0.00738  -0.01732  -3.03427
   D88        0.18686  -0.00014  -0.00293  -0.00154  -0.00383   0.18303
   D89        0.01583  -0.00021  -0.00265  -0.00112  -0.00328   0.01255
   D90       -3.06355   0.00007   0.00743   0.00472   0.01021  -3.05334
   D91        3.03830   0.00031   0.01059   0.00832   0.01556   3.05386
   D92       -0.13834   0.00023   0.00960   0.00406   0.01206  -0.12628
   D93       -0.00567   0.00018   0.00155   0.00290   0.00323  -0.00244
   D94        3.10088   0.00009   0.00056  -0.00135  -0.00027   3.10061
   D95       -0.02043   0.00018   0.00282  -0.00107   0.00217  -0.01826
   D96        3.02115   0.00017  -0.00115   0.00342   0.00078   3.02193
   D97        3.06455  -0.00010  -0.00628  -0.00638  -0.01007   3.05448
   D98       -0.17705  -0.00011  -0.01025  -0.00189  -0.01146  -0.18851
   D99       -0.00705  -0.00007   0.00018  -0.00371  -0.00199  -0.00904
   D100       3.09746   0.00002   0.00331  -0.00252   0.00183   3.09929
   D101      -3.11342   0.00001   0.00114   0.00056   0.00148  -3.11193
   D102      -0.00891   0.00010   0.00427   0.00175   0.00530  -0.00361
   D103       0.01664  -0.00006  -0.00181   0.00293  -0.00008   0.01656
   D104      -3.01390  -0.00005   0.00322  -0.00165   0.00221  -3.01169
   D105      -3.08692  -0.00016  -0.00502   0.00167  -0.00402  -3.09094
   D106       0.16573  -0.00014   0.00000  -0.00291  -0.00173   0.16400
   D107      -1.14778   0.00013   0.03124   0.01607   0.04083  -1.10695
   D108      -3.02835  -0.00019   0.03172   0.01775   0.04287  -2.98548
   D109       0.82423   0.00001   0.03375   0.01674   0.04385   0.86808
   D110       1.86801   0.00009   0.02584   0.02147   0.03861   1.90662
   D111      -0.01256  -0.00023   0.02632   0.02315   0.04065   0.02809
   D112      -2.44316  -0.00004   0.02835   0.02215   0.04163  -2.40154
   D113      -1.03179   0.00002  -0.04370   0.02952  -0.02630  -1.05809
   D114       3.12574  -0.00021  -0.05025   0.03075  -0.03197   3.09377
   D115       1.09474  -0.00008  -0.04828   0.03079  -0.03026   1.06448
   D116       1.08520   0.00015  -0.04332   0.03018  -0.02490   1.06030
   D117      -1.04046  -0.00007  -0.04988   0.03142  -0.03057  -1.07103
   D118      -3.07145   0.00006  -0.04790   0.03146  -0.02886  -3.10032
   D119      -3.10767  -0.00011  -0.04529   0.02897  -0.02790  -3.13557
   D120       1.04986  -0.00034  -0.05184   0.03021  -0.03357   1.01629
   D121      -0.98114  -0.00020  -0.04987   0.03025  -0.03186  -1.01300
   D122       0.18337  -0.00028   0.00286   0.02860   0.02002   0.20339
   D123      -2.97261  -0.00031   0.00524   0.03072   0.02368  -2.94893
   D124       2.30613   0.00003   0.00935   0.02732   0.02564   2.33177
   D125      -0.84985   0.00000   0.01173   0.02943   0.02930  -0.82055
   D126      -1.93789  -0.00041   0.00796   0.02666   0.02406  -1.91383
   D127       1.18931  -0.00044   0.01034   0.02877   0.02772   1.21703
   D128       3.12608   0.00030   0.00478   0.00650   0.00883   3.13491
   D129      -0.02309   0.00026   0.00610   0.01082   0.01272  -0.01037
   D130      -0.00328   0.00032   0.00276   0.00470   0.00571   0.00243
   D131       3.13074   0.00028   0.00408   0.00902   0.00960   3.14034
   D132      -3.12615  -0.00034  -0.00726  -0.00002  -0.00739  -3.13354
   D133       0.01501  -0.00014  -0.00590  -0.00558  -0.00923   0.00578
   D134       0.00418  -0.00036  -0.00539   0.00163  -0.00454  -0.00036
   D135      -3.13785  -0.00016  -0.00403  -0.00393  -0.00638   3.13896
   D136       0.00119  -0.00016   0.00090  -0.00939  -0.00484  -0.00365
   D137       3.04978  -0.00014  -0.02260  -0.02525  -0.03738   3.01239
   D138      -3.13337  -0.00013  -0.00030  -0.01340  -0.00846   3.14135
   D139      -0.08479  -0.00011  -0.02380  -0.02927  -0.04100  -0.12579
   D140      -0.00365   0.00028   0.00626  -0.00769   0.00171  -0.00194
   D141       3.13736   0.00020   0.00292  -0.00452   0.00043   3.13780
   D142       3.13838   0.00008   0.00490  -0.00215   0.00354  -3.14127
   D143      -0.00379   0.00000   0.00156   0.00102   0.00226  -0.00153
   D144       0.00151  -0.00007  -0.00436   0.01030   0.00186   0.00337
   D145      -3.02141  -0.00016   0.02337   0.02990   0.04192  -2.97949
   D146      -3.13949   0.00001  -0.00095   0.00707   0.00316  -3.13633
   D147       0.12077  -0.00008   0.02678   0.02667   0.04322   0.16399
   D148      -1.08083   0.00002  -0.00301  -0.02173  -0.01583  -1.09666
   D149       0.93651  -0.00034  -0.00804  -0.02728  -0.02449   0.91202
   D150       3.05307   0.00042  -0.00273  -0.01830  -0.01358   3.03949
   D151       1.93253   0.00013  -0.03361  -0.04300  -0.05932   1.87321
   D152      -2.33331  -0.00022  -0.03865  -0.04855  -0.06798  -2.40129
   D153      -0.21676   0.00053  -0.03333  -0.03957  -0.05707  -0.27383
   D154      -0.59980  -0.00004  -0.04198  -0.05844  -0.07728  -0.67708
   D155       1.47173   0.00048  -0.02820  -0.03879  -0.05185   1.41988
   D156      -2.65732   0.00029  -0.03674  -0.05390  -0.06931  -2.72663
   D157      -0.58579   0.00081  -0.02296  -0.03426  -0.04388  -0.62967
   D158       1.52794  -0.00023  -0.04500  -0.06294  -0.08288   1.44506
   D159      -2.68372   0.00030  -0.03122  -0.04330  -0.05745  -2.74117
   D160       1.81419   0.00068   0.00037   0.00624   0.00264   1.81683
   D161      -0.33951  -0.00041  -0.00592  -0.00334  -0.00859  -0.34811
   D162      -1.55328   0.00050   0.03659   0.02215   0.04996  -1.50332
   D163       0.76589   0.00006   0.05239   0.04036   0.07698   0.84287
         Item               Value     Threshold  Converged?
 Maximum Force            0.005037     0.000450     NO 
 RMS     Force            0.000600     0.000300     NO 
 Maximum Displacement     0.274870     0.001800     NO 
 RMS     Displacement     0.047696     0.001200     NO 
 Predicted change in Energy=-4.412558D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.133820   -2.730536    3.000203
      2          6           0       -2.386043   -3.629047    1.976356
      3          6           0       -1.186679   -2.933315    1.400253
      4          6           0       -1.025825   -2.186924    0.245256
      5          7           0        0.037506   -2.826160    2.079844
      6          6           0        0.883729   -2.036171    1.349680
      7          7           0        0.263701   -1.624214    0.229771
      8          6           0       -4.594083    0.149978    0.982008
      9          6           0       -5.085708    0.736452   -0.360776
     10          6           0       -4.879090   -0.223012   -1.553378
     11          6           0       -3.419765   -0.468138   -1.922621
     12          8           0       -2.600736    0.586023   -1.868484
     13          8           0       -2.998810   -1.619516   -2.276577
     14          6           0       -1.695726    4.108819    2.684047
     15          6           0       -1.607216    4.365164    1.154628
     16          6           0       -0.599310    3.467052    0.497961
     17          6           0       -0.735763    2.228039   -0.102276
     18          7           0        0.781551    3.725135    0.498346
     19          6           0        1.431445    2.668463   -0.080638
     20          7           0        0.536339    1.733678   -0.445374
     21          6           0        5.514913    0.074617    2.323588
     22          6           0        6.025661   -0.249383    0.902319
     23          6           0        4.896559   -0.382536   -0.083467
     24          6           0        3.557091   -0.059549    0.031467
     25          7           0        5.028994   -0.885061   -1.387541
     26          6           0        3.805480   -0.854625   -2.008000
     27          7           0        2.885115   -0.358839   -1.168542
     28         30           0        0.810140   -0.185807   -1.178785
     29          1           0       -4.024383   -3.247448    3.376382
     30          1           0       -3.450097   -1.793197    2.536882
     31          1           0       -2.496910   -2.490804    3.862172
     32          1           0       -3.062177   -3.891682    1.156035
     33          1           0       -2.089086   -4.571714    2.457198
     34          1           0       -1.725699   -2.049270   -0.567489
     35          1           0        0.259664   -3.276337    2.959268
     36          1           0        1.898061   -1.812677    1.635246
     37          1           0       -3.524269   -0.093943    0.932385
     38          1           0       -5.147217   -0.765861    1.230913
     39          1           0       -4.740309    0.864351    1.803642
     40          1           0       -6.156554    0.970155   -0.278611
     41          1           0       -4.562436    1.677279   -0.570654
     42          1           0       -5.343209   -1.199231   -1.366821
     43          1           0       -5.365581    0.191754   -2.449470
     44          1           0       -1.990821    3.072476    2.885537
     45          1           0       -2.441849    4.770982    3.139032
     46          1           0       -0.735056    4.294946    3.181523
     47          1           0       -2.584864    4.177759    0.698361
     48          1           0       -1.367381    5.420726    0.964798
     49          1           0       -1.638459    1.693858   -0.366116
     50          1           0        1.219043    4.572409    0.839198
     51          1           0        2.496085    2.626636   -0.240866
     52          1           0        4.963927    1.023857    2.345116
     53          1           0        4.859301   -0.719713    2.700577
     54          1           0        6.359590    0.170857    3.013863
     55          1           0        6.613345   -1.178716    0.925085
     56          1           0        6.711264    0.545834    0.575205
     57          1           0        3.043950    0.356722    0.882250
     58          1           0        5.889703   -1.216318   -1.807700
     59          1           0        3.629023   -1.182525   -3.020253
     60          8           0       -0.498462   -0.345469   -2.612115
     61          1           0       -0.876048   -1.185401   -2.953963
     62          1           0       -1.468234    0.226307   -2.322955
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1696087      0.0985909      0.0859245
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3038.4677333812 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20136 LenP2D=   75980.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003521    0.000682   -0.001320 Ang=   0.44 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46164633     A.U. after   11 cycles
            NFock= 11  Conv=0.62D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20136 LenP2D=   75980.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000213966    0.000331165    0.000064847
      3        6          -0.000000193   -0.000241178    0.000586224
      4        6           0.000357511   -0.000600713   -0.000462173
      5        7          -0.000258534    0.000155006   -0.000083625
      6        6          -0.000211564   -0.000355864   -0.000556457
      7        7           0.000283095    0.000737590    0.000642955
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000018833   -0.000305384    0.000967347
     10        6          -0.000103036   -0.001104548   -0.001666717
     11        6          -0.000529661    0.000099547    0.000771735
     12        8           0.001256426   -0.000202621   -0.001247241
     13        8          -0.001672099   -0.000796370    0.001134851
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000179740   -0.000328027    0.000265290
     16        6           0.000459684    0.000333848    0.000490289
     17        6           0.000209976   -0.000307306   -0.000158244
     18        7          -0.000328973    0.000015557   -0.000506311
     19        6          -0.000160863    0.000234531    0.000098647
     20        7          -0.000010519    0.000139116    0.000730547
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000134111   -0.000172303   -0.000331216
     23        6           0.000565895    0.000070081   -0.000401525
     24        6          -0.000457134   -0.000758636   -0.000236615
     25        7           0.000223199    0.000597373   -0.000211223
     26        6          -0.000233814    0.000143179   -0.000132842
     27        7           0.000293225   -0.000061167    0.000677376
     28       30          -0.000321379   -0.000326352   -0.002146251
     29        1          -0.000072483    0.000026903    0.000059525
     30        1          -0.000122153    0.000093566   -0.000091246
     31        1          -0.000135013    0.000041330    0.000040466
     32        1          -0.000066728    0.000058478   -0.000031392
     33        1          -0.000224880   -0.000161267   -0.000257584
     34        1          -0.000331446    0.000523254    0.000067169
     35        1          -0.000072243    0.000155481    0.000048321
     36        1          -0.000079791    0.000137055    0.000079139
     37        1           0.000145549   -0.000061294    0.000038107
     38        1           0.000284984   -0.000031424   -0.000056585
     39        1          -0.000250042   -0.000111253   -0.000091189
     40        1           0.000114222    0.000165727   -0.000322606
     41        1          -0.000084602    0.000218133   -0.000344110
     42        1           0.000055648    0.000326161    0.000183901
     43        1           0.000086726    0.000562598    0.000467047
     44        1           0.000125530   -0.000014834   -0.000007140
     45        1          -0.000021282   -0.000041820   -0.000112456
     46        1           0.000079181   -0.000069783   -0.000007224
     47        1          -0.000196783    0.000268902   -0.000155203
     48        1           0.000013829   -0.000145792    0.000046435
     49        1          -0.000085594    0.000180967    0.000208007
     50        1           0.000019733   -0.000081616    0.000068544
     51        1          -0.000000285   -0.000026234    0.000129394
     52        1           0.000223176   -0.000389473   -0.000087281
     53        1           0.000086177    0.000018806    0.000249044
     54        1          -0.000044532   -0.000232645    0.000019203
     55        1          -0.000273051    0.000179548    0.000048245
     56        1           0.000256822   -0.000253409   -0.000319221
     57        1          -0.000106797    0.000051966   -0.000120752
     58        1           0.000013665    0.000114224    0.000037863
     59        1          -0.000007127   -0.000211479    0.000122286
     60        8           0.003228458   -0.002088235    0.001354553
     61        1           0.002747981   -0.000442334   -0.001397061
     62        1          -0.005020827    0.003242927    0.001197559
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005020827 RMS     0.000705090

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004482415 RMS     0.000389195
 Search for a local minimum.
 Step number  13 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -8.04D-04 DEPred=-4.41D-04 R= 1.82D+00
 TightC=F SS=  1.41D+00  RLast= 4.41D-01 DXNew= 2.8570D+00 1.3226D+00
 Trust test= 1.82D+00 RLast= 4.41D-01 DXMaxT set to 1.70D+00
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00078   0.00188   0.00229   0.00234   0.00253
     Eigenvalues ---    0.00366   0.00410   0.00480   0.00721   0.00840
     Eigenvalues ---    0.00963   0.01043   0.01215   0.01385   0.01413
     Eigenvalues ---    0.01462   0.01528   0.01553   0.01731   0.01759
     Eigenvalues ---    0.01826   0.01876   0.01890   0.01920   0.01927
     Eigenvalues ---    0.01975   0.01999   0.02090   0.02163   0.02190
     Eigenvalues ---    0.02279   0.02295   0.02305   0.02679   0.03019
     Eigenvalues ---    0.03490   0.03749   0.03939   0.04163   0.04190
     Eigenvalues ---    0.04564   0.04748   0.04802   0.05139   0.05319
     Eigenvalues ---    0.05341   0.05357   0.05379   0.05407   0.05436
     Eigenvalues ---    0.05455   0.05474   0.05501   0.05522   0.05537
     Eigenvalues ---    0.05556   0.06879   0.07857   0.08388   0.09249
     Eigenvalues ---    0.09261   0.09324   0.09682   0.09855   0.11003
     Eigenvalues ---    0.11173   0.12094   0.12323   0.12609   0.12719
     Eigenvalues ---    0.12789   0.12932   0.13428   0.14171   0.14571
     Eigenvalues ---    0.15640   0.15888   0.15934   0.15970   0.15980
     Eigenvalues ---    0.15990   0.15992   0.15993   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16018   0.16037   0.16150
     Eigenvalues ---    0.16285   0.16374   0.16726   0.18190   0.20066
     Eigenvalues ---    0.21416   0.21949   0.22021   0.22434   0.22692
     Eigenvalues ---    0.22773   0.22856   0.23062   0.23487   0.23542
     Eigenvalues ---    0.23668   0.24504   0.24641   0.24824   0.26261
     Eigenvalues ---    0.26390   0.27034   0.27479   0.27547   0.28093
     Eigenvalues ---    0.29649   0.30667   0.31866   0.32119   0.32419
     Eigenvalues ---    0.33770   0.33838   0.33913   0.33918   0.33945
     Eigenvalues ---    0.33963   0.34006   0.34019   0.34043   0.34057
     Eigenvalues ---    0.34113   0.34154   0.34224   0.34250   0.34268
     Eigenvalues ---    0.34285   0.34301   0.34323   0.34353   0.34367
     Eigenvalues ---    0.34432   0.35437   0.35632   0.36121   0.36208
     Eigenvalues ---    0.36338   0.36405   0.36538   0.39079   0.39466
     Eigenvalues ---    0.39995   0.42865   0.43024   0.43124   0.45295
     Eigenvalues ---    0.45482   0.45503   0.45584   0.45617   0.45654
     Eigenvalues ---    0.46248   0.49828   0.50070   0.51562   0.54187
     Eigenvalues ---    0.54509   0.55477   0.58900   0.659481000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.84750709D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.37974    1.42099   -3.95721    2.31035   -0.15388
 Iteration  1 RMS(Cart)=  0.07602793 RMS(Int)=  0.00592671
 Iteration  2 RMS(Cart)=  0.01003803 RMS(Int)=  0.00042201
 Iteration  3 RMS(Cart)=  0.00007046 RMS(Int)=  0.00041716
 New curvilinear step failed, DQL= 8.54D-07 SP=-3.65D-02.
 ITry= 1 IFail=1 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07159438 RMS(Int)=  0.00486694
 Iteration  2 RMS(Cart)=  0.00816971 RMS(Int)=  0.00040388
 Iteration  3 RMS(Cart)=  0.00004967 RMS(Int)=  0.00040142
 New curvilinear step failed, DQL= 4.96D-07 SP=-5.41D-02.
 ITry= 2 IFail=1 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06721460 RMS(Int)=  0.00383520
 Iteration  2 RMS(Cart)=  0.00632485 RMS(Int)=  0.00039272
 Iteration  3 RMS(Cart)=  0.00003361 RMS(Int)=  0.00039162
 New curvilinear step failed, DQL= 2.73D-07 SP=-7.19D-02.
 ITry= 3 IFail=1 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06290816 RMS(Int)=  0.00285365
 Iteration  2 RMS(Cart)=  0.00454450 RMS(Int)=  0.00038747
 Iteration  3 RMS(Cart)=  0.00002161 RMS(Int)=  0.00038708
 New curvilinear step failed, DQL= 1.42D-07 SP=-9.15D-02.
 ITry= 4 IFail=1 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05869979 RMS(Int)=  0.00198739
 Iteration  2 RMS(Cart)=  0.00297175 RMS(Int)=  0.00038697
 Iteration  3 RMS(Cart)=  0.00001086 RMS(Int)=  0.00038689
 New curvilinear step failed, DQL= 2.03D-05 SP=-3.73D-04.
 ITry= 5 IFail=1 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05462005 RMS(Int)=  0.00144537
 Iteration  2 RMS(Cart)=  0.00215122 RMS(Int)=  0.00039009
 Iteration  3 RMS(Cart)=  0.00000404 RMS(Int)=  0.00039007
 New curvilinear step failed, DQL= 2.73D-05 SP=-2.11D-04.
 ITry= 6 IFail=1 DXMaxC= 2.80D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05083856 RMS(Int)=  0.00127896
 Iteration  2 RMS(Cart)=  0.00186457 RMS(Int)=  0.00039563
 Iteration  3 RMS(Cart)=  0.00000114 RMS(Int)=  0.00039563
 New curvilinear step failed, DQL= 4.16D-05 SP=-3.77D-05.
 ITry= 7 IFail=1 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04719193 RMS(Int)=  0.00114962
 Iteration  2 RMS(Cart)=  0.00159195 RMS(Int)=  0.00040266
 New curvilinear step failed, DQL= 3.85D-05 SP=-8.69D-03.
 ITry= 8 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04369835 RMS(Int)=  0.00105438
 Iteration  2 RMS(Cart)=  0.00136597 RMS(Int)=  0.00041035
 New curvilinear step failed, DQL= 3.30D-05 SP=-1.66D-02.
 ITry= 9 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04040296 RMS(Int)=  0.00099130
 Iteration  2 RMS(Cart)=  0.00119061 RMS(Int)=  0.00041802
 New curvilinear step failed, DQL= 3.56D-05 SP=-1.57D-02.
 ITry=10 IFail=1 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01514981 RMS(Int)=  0.02992100 XScale=  4.98921173
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01515268 RMS(Int)=  0.02239600 XScale=  2.48911378
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01516673 RMS(Int)=  0.01486642 XScale=  1.65640747
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01521172 RMS(Int)=  0.00739436 XScale=  1.24138505
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01539077 RMS(Int)=  0.00100168 XScale=  0.99546498
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00307815 RMS(Int)=  0.00591876 XScale=  1.18309787
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00309005 RMS(Int)=  0.00445010 XScale=  1.13025300
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00310833 RMS(Int)=  0.00299199 XScale=  1.08221101
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00314109 RMS(Int)=  0.00155865 XScale=  1.03850047
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00322712 RMS(Int)=  0.00044185 XScale=  0.99897212
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00064542 RMS(Int)=  0.00127554 XScale=  1.03036149
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00065035 RMS(Int)=  0.00099895 XScale=  1.02239029
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00065751 RMS(Int)=  0.00073680 XScale=  1.01459794
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00066958 RMS(Int)=  0.00051345 XScale=  1.00701194
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00069889 RMS(Int)=  0.00040611 XScale=  0.99972967
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00008413 RMS(Int)=  0.00040469 XScale=  0.99996383
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000170 RMS(Int)=  0.00040469 XScale=  0.99997156
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002539 RMS(Int)=  0.00003661 XScale=  5.12819064
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002538 RMS(Int)=  0.00002827 XScale=  2.56456929
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002537 RMS(Int)=  0.00002031 XScale=  1.71000336
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002535 RMS(Int)=  0.00001343 XScale=  1.28268854
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002531 RMS(Int)=  0.00001014 XScale=  1.02624351
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000042 RMS(Int)=  0.00001014 XScale=  1.02625196
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00070   0.00000   0.00000   0.00001  -5.73879
    Y1       -5.51550   0.00035   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00005   0.00000   0.00000  -0.00002   5.47389
    X8       -8.67310  -0.00015   0.00000   0.00000  -0.00003  -8.67312
    Y8       -0.03652  -0.00020   0.00000   0.00000   0.00001  -0.03651
    Z8        1.84606  -0.00021   0.00000   0.00000   0.00002   1.84608
   X14       -3.41501   0.00035   0.00000   0.00000   0.00000  -3.41500
   Y14        7.49807  -0.00030   0.00000   0.00000  -0.00001   7.49806
   Z14        5.29475   0.00020   0.00000   0.00000  -0.00002   5.29474
   X21       10.43326   0.00066   0.00000   0.00000   0.00001  10.43327
   Y21        0.31747  -0.00055   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00068   0.00000   0.00000   0.00001   4.33662
    R1        2.93654  -0.00032  -0.00229  -0.00132  -0.00333   2.93320
    R2        2.07165   0.00006  -0.00138   0.00052  -0.00086   2.07080
    R3        2.06431   0.00016   0.00098   0.00024   0.00122   2.06552
    R4        2.07536  -0.00004  -0.00049   0.00006  -0.00043   2.07493
    R5        2.83737  -0.00035  -0.00174  -0.00170  -0.00323   2.83414
    R6        2.06928   0.00005  -0.00224   0.00057  -0.00167   2.06761
    R7        2.07699  -0.00003  -0.00141   0.00053  -0.00088   2.07611
    R8        2.61643   0.00012  -0.00190  -0.00017  -0.00199   2.61444
    R9        2.65367  -0.00030  -0.00026   0.00089   0.00067   2.65435
   R10        2.65892  -0.00001  -0.00296  -0.00004  -0.00291   2.65601
   R11        2.04346   0.00024   0.00278  -0.00062   0.00217   2.04563
   R12        2.58645   0.00004  -0.00207  -0.00006  -0.00204   2.58441
   R13        1.91358  -0.00005  -0.00062   0.00004  -0.00058   1.91300
   R14        2.54120  -0.00042  -0.00146  -0.00018  -0.00164   2.53956
   R15        2.03562  -0.00002  -0.00032   0.00006  -0.00027   2.03535
   R16        3.94208  -0.00035  -0.00290   0.00112  -0.00165   3.94043
   R17        2.92066   0.00020   0.00455   0.00214   0.00676   2.92742
   R18        2.07566   0.00015  -0.00280   0.00057  -0.00223   2.07343
   R19        2.07584  -0.00012  -0.00160  -0.00063  -0.00223   2.07361
   R20        2.07594  -0.00010   0.00086  -0.00047   0.00038   2.07633
   R21        2.91873   0.00032   0.01042  -0.00198   0.00801   2.92675
   R22        2.07705  -0.00011  -0.00398   0.00049  -0.00349   2.07356
   R23        2.07269   0.00021  -0.00125   0.00017  -0.00107   2.07162
   R24        2.88210  -0.00053   0.00178  -0.00208  -0.00096   2.88114
   R25        2.07286  -0.00029  -0.00056  -0.00044  -0.00099   2.07187
   R26        2.08015  -0.00019  -0.00396   0.00098  -0.00298   2.07717
   R27        2.52474   0.00033   0.00580   0.00548   0.01126   2.53600
   R28        2.41128   0.00033  -0.00219  -0.00496  -0.00765   2.40363
   R29        2.40411  -0.00158  -0.03371  -0.06931  -0.10294   2.30117
   R30        4.28990   0.00203   0.10074   0.20213   0.30222   4.59212
   R31        2.93527  -0.00034   0.00062  -0.00133  -0.00049   2.93478
   R32        2.07154  -0.00002  -0.00113   0.00036  -0.00077   2.07078
   R33        2.07196  -0.00006  -0.00068  -0.00015  -0.00083   2.07113
   R34        2.07441   0.00005  -0.00094   0.00025  -0.00069   2.07372
   R35        2.83691   0.00002   0.00040  -0.00070  -0.00006   2.83685
   R36        2.06931   0.00019  -0.00067   0.00093   0.00026   2.06957
   R37        2.07678  -0.00015  -0.00328   0.00021  -0.00307   2.07371
   R38        2.61442   0.00022  -0.00068   0.00052   0.00016   2.61458
   R39        2.65463  -0.00040  -0.00306  -0.00042  -0.00353   2.65111
   R40        2.65932   0.00004  -0.00247  -0.00051  -0.00277   2.65655
   R41        2.04389  -0.00008   0.00037  -0.00101  -0.00064   2.04326
   R42        2.58702  -0.00011  -0.00260   0.00065  -0.00203   2.58499
   R43        1.91362  -0.00004  -0.00049   0.00010  -0.00039   1.91323
   R44        2.54101   0.00012  -0.00124  -0.00022  -0.00148   2.53954
   R45        2.03607  -0.00002  -0.00043   0.00044   0.00001   2.03608
   R46        3.91738   0.00077  -0.00431   0.00041  -0.00363   3.91375
   R47        2.91890   0.00092   0.00645  -0.00098   0.00539   2.92430
   R48        2.07449  -0.00045  -0.00207  -0.00082  -0.00289   2.07160
   R49        2.07260   0.00002  -0.00084   0.00009  -0.00075   2.07185
   R50        2.06942  -0.00004   0.00024   0.00038   0.00062   2.07004
   R51        2.84363  -0.00006   0.00391  -0.00038   0.00316   2.84679
   R52        2.07831  -0.00030  -0.00364  -0.00002  -0.00366   2.07465
   R53        2.07821   0.00005  -0.00285   0.00094  -0.00190   2.07630
   R54        2.61282   0.00028  -0.00166   0.00084  -0.00117   2.61165
   R55        2.65281  -0.00012  -0.00136  -0.00005  -0.00128   2.65154
   R56        2.65985  -0.00066  -0.00383  -0.00038  -0.00469   2.65516
   R57        2.03567  -0.00003  -0.00102   0.00054  -0.00048   2.03519
   R58        2.59305   0.00012  -0.00327   0.00123  -0.00191   2.59113
   R59        1.91515  -0.00004  -0.00074   0.00002  -0.00072   1.91442
   R60        2.53362   0.00002  -0.00089   0.00024  -0.00071   2.53291
   R61        2.03820  -0.00006  -0.00039  -0.00005  -0.00044   2.03776
   R62        3.93479   0.00004  -0.00242   0.00247  -0.00026   3.93453
   R63        3.68005  -0.00112  -0.00555  -0.01049  -0.01623   3.66383
   R64        1.85628   0.00058   0.00608  -0.00744  -0.00104   1.85524
   R65        2.19648   0.00448   0.03074   0.05115   0.08185   2.27832
    A1        1.92236   0.00006  -0.00425   0.00015  -0.00410   1.91826
    A2        1.93480  -0.00006   0.00225  -0.00013   0.00212   1.93692
    A3        1.94364   0.00021   0.00106   0.00200   0.00305   1.94670
    A4        1.89118  -0.00006   0.00032  -0.00056  -0.00023   1.89095
    A5        1.88044  -0.00012  -0.00013  -0.00120  -0.00133   1.87911
    A6        1.88967  -0.00004   0.00075  -0.00036   0.00038   1.89004
    A7        1.94902  -0.00022   0.00447  -0.00077   0.00391   1.95293
    A8        1.91255   0.00013  -0.00157  -0.00015  -0.00178   1.91076
    A9        1.91525   0.00003   0.00044   0.00143   0.00177   1.91702
   A10        1.89328   0.00002  -0.00492  -0.00169  -0.00667   1.88661
   A11        1.92779   0.00018   0.00234   0.00230   0.00453   1.93232
   A12        1.86383  -0.00012  -0.00107  -0.00120  -0.00223   1.86161
   A13        2.29518  -0.00011  -0.00038  -0.00001  -0.00040   2.29478
   A14        2.14841   0.00019   0.00106  -0.00076   0.00036   2.14878
   A15        1.83516  -0.00009  -0.00064   0.00081   0.00012   1.83528
   A16        1.90842   0.00000   0.00036  -0.00094  -0.00058   1.90784
   A17        2.24007   0.00007   0.00304   0.00107   0.00397   2.24404
   A18        2.13410  -0.00007  -0.00307   0.00034  -0.00288   2.13123
   A19        1.90165   0.00003   0.00018  -0.00074  -0.00051   1.90114
   A20        2.18661  -0.00001   0.00034   0.00063   0.00093   2.18754
   A21        2.19476  -0.00001  -0.00045   0.00017  -0.00031   2.19445
   A22        1.91350   0.00009  -0.00051   0.00001  -0.00057   1.91292
   A23        2.16580  -0.00004   0.00077  -0.00008   0.00061   2.16641
   A24        2.20357  -0.00005   0.00013   0.00021   0.00025   2.20382
   A25        1.86595  -0.00004   0.00061   0.00080   0.00140   1.86735
   A26        2.12147  -0.00055   0.00257   0.00231   0.00475   2.12622
   A27        2.28205   0.00060  -0.00212  -0.00244  -0.00446   2.27759
   A28        1.93353   0.00008  -0.00836   0.00218  -0.00616   1.92737
   A29        1.93163   0.00013   0.00730  -0.00270   0.00461   1.93625
   A30        1.93982  -0.00014  -0.00018   0.00191   0.00172   1.94154
   A31        1.89181  -0.00016   0.00008  -0.00098  -0.00087   1.89094
   A32        1.88373   0.00009   0.00379   0.00072   0.00450   1.88823
   A33        1.88144  -0.00001  -0.00257  -0.00121  -0.00379   1.87765
   A34        1.97422   0.00025  -0.00466  -0.00002  -0.00566   1.96856
   A35        1.90249   0.00028   0.00527   0.00241   0.00811   1.91059
   A36        1.91770  -0.00001   0.00253   0.00122   0.00391   1.92161
   A37        1.89667  -0.00034  -0.00003  -0.00012   0.00019   1.89686
   A38        1.89788  -0.00013   0.00489  -0.00273   0.00255   1.90043
   A39        1.87206  -0.00007  -0.00849  -0.00084  -0.00944   1.86262
   A40        1.99850  -0.00052  -0.00016   0.00268   0.00074   1.99924
   A41        1.94435   0.00000  -0.00340  -0.00134  -0.00439   1.93996
   A42        1.91281  -0.00030   0.00515  -0.00050   0.00522   1.91803
   A43        1.87863   0.00020   0.00156  -0.00309  -0.00102   1.87761
   A44        1.86122   0.00051   0.00205   0.00085   0.00367   1.86488
   A45        1.86167   0.00019  -0.00568   0.00143  -0.00439   1.85728
   A46        2.03751  -0.00004   0.00627  -0.00301   0.00325   2.04076
   A47        2.12687  -0.00022  -0.00330   0.00467   0.00177   2.12864
   A48        2.11878   0.00025  -0.00289  -0.00172  -0.00500   2.11378
   A49        1.88403   0.00013   0.00497   0.00960   0.01453   1.89856
   A50        1.79129   0.00024  -0.00655  -0.01465  -0.02289   1.76839
   A51        1.93087   0.00000  -0.00062  -0.00004  -0.00067   1.93020
   A52        1.92592  -0.00009   0.00225  -0.00119   0.00105   1.92697
   A53        1.94806  -0.00001   0.00048  -0.00040   0.00007   1.94813
   A54        1.88755   0.00006   0.00071   0.00019   0.00090   1.88845
   A55        1.88871  -0.00005  -0.00604   0.00051  -0.00554   1.88317
   A56        1.88082   0.00010   0.00321   0.00100   0.00420   1.88501
   A57        1.95005   0.00039   0.00519  -0.00020   0.00531   1.95536
   A58        1.90832  -0.00010  -0.00304   0.00090  -0.00215   1.90617
   A59        1.91881  -0.00008   0.00276  -0.00033   0.00223   1.92104
   A60        1.89101  -0.00003  -0.00456   0.00305  -0.00160   1.88941
   A61        1.93108  -0.00017   0.00081  -0.00195  -0.00130   1.92978
   A62        1.86215  -0.00003  -0.00160  -0.00144  -0.00300   1.85915
   A63        2.29073  -0.00017  -0.00124  -0.00130  -0.00238   2.28835
   A64        2.15308   0.00023   0.00255   0.00199   0.00413   2.15721
   A65        1.83548  -0.00005   0.00003  -0.00017  -0.00024   1.83524
   A66        1.90840   0.00010  -0.00015  -0.00004  -0.00021   1.90819
   A67        2.25294  -0.00032  -0.00064   0.00000  -0.00073   2.25221
   A68        2.11938   0.00022   0.00003   0.00011   0.00005   2.11943
   A69        1.90151   0.00008   0.00022   0.00016   0.00047   1.90199
   A70        2.18766  -0.00001   0.00074  -0.00006   0.00065   2.18831
   A71        2.19330  -0.00007  -0.00102  -0.00010  -0.00116   2.19214
   A72        1.91272   0.00016   0.00030  -0.00038   0.00003   1.91274
   A73        2.16753  -0.00012   0.00006   0.00079   0.00079   2.16832
   A74        2.20241  -0.00004  -0.00021  -0.00040  -0.00067   2.20173
   A75        1.86649  -0.00028  -0.00030   0.00031  -0.00008   1.86641
   A76        2.13050   0.00027  -0.00328  -0.00351  -0.00630   2.12420
   A77        2.28069   0.00002   0.00306   0.00417   0.00681   2.28750
   A78        1.94485  -0.00010  -0.00022  -0.00104  -0.00125   1.94360
   A79        1.94123   0.00030   0.00062  -0.00043   0.00019   1.94141
   A80        1.92131  -0.00004   0.00180  -0.00178   0.00002   1.92133
   A81        1.89598  -0.00005   0.00105   0.00118   0.00224   1.89822
   A82        1.87422   0.00011   0.00093   0.00167   0.00260   1.87681
   A83        1.88395  -0.00022  -0.00432   0.00056  -0.00377   1.88018
   A84        1.95329   0.00009   0.00189  -0.00002   0.00110   1.95440
   A85        1.91229  -0.00006   0.00361  -0.00220   0.00160   1.91389
   A86        1.90515   0.00024  -0.00261   0.00150  -0.00091   1.90424
   A87        1.91744  -0.00011   0.00278  -0.00150   0.00149   1.91892
   A88        1.91443  -0.00009  -0.00373   0.00270  -0.00079   1.91363
   A89        1.85881  -0.00008  -0.00216  -0.00047  -0.00270   1.85610
   A90        2.28073  -0.00014  -0.00068   0.00072  -0.00069   2.28004
   A91        2.17663   0.00018   0.00052   0.00012   0.00117   2.17780
   A92        1.82579  -0.00004   0.00017  -0.00073  -0.00045   1.82533
   A93        1.91980   0.00009  -0.00048   0.00098   0.00039   1.92019
   A94        2.23623   0.00011   0.00195  -0.00031   0.00169   2.23791
   A95        2.12715  -0.00020  -0.00149  -0.00065  -0.00208   2.12507
   A96        1.90497  -0.00013  -0.00002   0.00019   0.00005   1.90502
   A97        2.19230   0.00001  -0.00020  -0.00072  -0.00086   2.19144
   A98        2.18592   0.00012   0.00021   0.00052   0.00080   2.18672
   A99        1.91472   0.00002  -0.00046   0.00003  -0.00074   1.91398
   A100       2.16942  -0.00004   0.00028  -0.00021   0.00023   2.16964
   A101       2.19905   0.00001   0.00018   0.00017   0.00050   2.19955
   A102       1.85950   0.00006   0.00084  -0.00044   0.00075   1.86025
   A103       2.05136  -0.00002   0.00142   0.00287   0.00432   2.05568
   A104       2.36276  -0.00005  -0.00873  -0.00840  -0.01592   2.34684
   A105       1.94441  -0.00035  -0.00856  -0.01025  -0.01923   1.92518
   A106       1.77258   0.00044  -0.00043  -0.00278  -0.00279   1.76979
   A107       1.83840  -0.00061   0.00233   0.00163   0.00383   1.84224
   A108       1.77913  -0.00022   0.00885   0.00707   0.01569   1.79481
   A109       1.82096   0.00086   0.00289   0.00755   0.01097   1.83193
   A110       2.30023  -0.00022  -0.00718  -0.00602  -0.01346   2.28677
   A111       2.19511  -0.00175   0.01036   0.01612   0.02702   2.22214
   A112       1.91475   0.00145  -0.00259  -0.00665  -0.01185   1.90290
   A113       1.75839   0.00026   0.00915   0.01955   0.02831   1.78670
   A114       2.00326  -0.00057  -0.03642  -0.06750  -0.10324   1.90002
   A115       2.89885  -0.00060   0.02193   0.04467   0.06521   2.96406
    D1        3.10475  -0.00007   0.00700  -0.00742  -0.00044   3.10432
    D2        1.00655  -0.00003   0.01133  -0.00471   0.00660   1.01315
    D3       -1.03475   0.00003   0.01329  -0.00401   0.00931  -1.02544
    D4        1.01184   0.00001   0.00791  -0.00674   0.00116   1.01301
    D5       -1.08637   0.00005   0.01224  -0.00402   0.00820  -1.07816
    D6       -3.12767   0.00010   0.01420  -0.00332   0.01091  -3.11675
    D7       -1.09326  -0.00004   0.00473  -0.00755  -0.00284  -1.09610
    D8        3.09172   0.00000   0.00906  -0.00483   0.00420   3.09592
    D9        1.05042   0.00005   0.01102  -0.00413   0.00691   1.05733
   D10       -1.64144  -0.00017  -0.04448  -0.06344  -0.10788  -1.74932
   D11        1.38332  -0.00024  -0.04398  -0.06286  -0.10680   1.27652
   D12        0.46803  -0.00014  -0.04688  -0.06523  -0.11207   0.35596
   D13       -2.79040  -0.00021  -0.04637  -0.06464  -0.11100  -2.90139
   D14        2.50523  -0.00017  -0.04974  -0.06637  -0.11613   2.38910
   D15       -0.75319  -0.00025  -0.04923  -0.06578  -0.11506  -0.86825
   D16        3.02838  -0.00002   0.00081  -0.00173  -0.00108   3.02730
   D17       -0.14994   0.00018   0.00964   0.01311   0.02280  -0.12714
   D18       -0.01187   0.00003   0.00026  -0.00216  -0.00203  -0.01390
   D19        3.09300   0.00023   0.00909   0.01267   0.02185   3.11485
   D20       -3.04494   0.00003  -0.00431  -0.00071  -0.00493  -3.04986
   D21        0.11475  -0.00005  -0.00821  -0.00426  -0.01249   0.10227
   D22        0.00609  -0.00003  -0.00395  -0.00028  -0.00413   0.00196
   D23       -3.11740  -0.00011  -0.00785  -0.00383  -0.01169  -3.12909
   D24        0.01345  -0.00002   0.00354   0.00386   0.00752   0.02098
   D25       -2.96883  -0.00017  -0.00235   0.00030  -0.00202  -2.97085
   D26       -3.09407  -0.00020  -0.00487  -0.00992  -0.01468  -3.10876
   D27        0.20683  -0.00035  -0.01076  -0.01348  -0.02423   0.18260
   D28        0.00218   0.00002   0.00638   0.00275   0.00908   0.01126
   D29       -3.11362  -0.00008  -0.00510  -0.00311  -0.00837  -3.12199
   D30        3.12557   0.00010   0.01032   0.00633   0.01670  -3.14092
   D31        0.00977   0.00000  -0.00116   0.00047  -0.00075   0.00901
   D32       -0.00945   0.00000  -0.00604  -0.00402  -0.01012  -0.01958
   D33        2.95272   0.00001   0.00153   0.00064   0.00180   2.95452
   D34        3.10565   0.00010   0.00576   0.00199   0.00780   3.11345
   D35       -0.21536   0.00011   0.01334   0.00664   0.01972  -0.19564
   D36        1.63940   0.00016   0.02326   0.04906   0.07234   1.71174
   D37       -2.76100   0.00000   0.03016   0.05221   0.08213  -2.67888
   D38       -0.32467  -0.00036   0.02257   0.04408   0.06637  -0.25830
   D39       -1.30048   0.00008   0.01513   0.04405   0.05938  -1.24110
   D40        0.58231  -0.00008   0.02203   0.04720   0.06917   0.65148
   D41        3.01865  -0.00044   0.01444   0.03907   0.05341   3.07205
   D42        1.03034   0.00008   0.00012   0.00997   0.01001   1.04035
   D43       -3.14085   0.00001   0.00076   0.01151   0.01221  -3.12865
   D44       -1.09406   0.00008  -0.00493   0.01261   0.00780  -1.08626
   D45       -1.06861   0.00014   0.00065   0.01155   0.01213  -1.05648
   D46        1.04338   0.00007   0.00128   0.01309   0.01433   1.05771
   D47        3.09017   0.00014  -0.00441   0.01418   0.00992   3.10009
   D48        3.12453   0.00016  -0.00082   0.01360   0.01270   3.13724
   D49       -1.04667   0.00009  -0.00018   0.01514   0.01490  -1.03176
   D50        1.00012   0.00016  -0.00587   0.01623   0.01050   1.01062
   D51       -1.18122   0.00026  -0.01795   0.01263  -0.00481  -1.18603
   D52        0.95566   0.00013  -0.01855   0.00947  -0.00907   0.94659
   D53        3.01180   0.00017  -0.02434   0.01010  -0.01389   2.99791
   D54        2.98669  -0.00002  -0.02151   0.00966  -0.01152   2.97517
   D55       -1.15962  -0.00015  -0.02211   0.00651  -0.01577  -1.17539
   D56        0.89652  -0.00011  -0.02790   0.00714  -0.02059   0.87593
   D57        0.95428   0.00032  -0.01423   0.01222  -0.00179   0.95249
   D58        3.09116   0.00019  -0.01483   0.00906  -0.00604   3.08512
   D59       -1.13588   0.00023  -0.02062   0.00969  -0.01086  -1.14675
   D60       -0.69129  -0.00005  -0.00695   0.00397  -0.00284  -0.69412
   D61        2.45951  -0.00006  -0.01888   0.01177  -0.00787   2.45164
   D62       -2.86345   0.00017  -0.00361   0.00623   0.00314  -2.86030
   D63        0.28735   0.00016  -0.01553   0.01403  -0.00189   0.28546
   D64        1.42746  -0.00040   0.00093   0.00564   0.00691   1.43437
   D65       -1.70493  -0.00040  -0.01099   0.01343   0.00187  -1.70306
   D66       -3.03816  -0.00009  -0.00158   0.01339   0.01198  -3.02619
   D67        0.09428  -0.00008   0.01048   0.00567   0.01700   0.11128
   D68        3.00275  -0.00003  -0.01380  -0.02848  -0.04113   2.96162
   D69       -0.12922  -0.00004  -0.02645  -0.02032  -0.04641  -0.17563
   D70       -0.62193   0.00094  -0.02915  -0.04890  -0.07430  -0.69624
   D71        0.34768   0.00072   0.04372   0.03414   0.07693   0.42461
   D72       -1.04693   0.00001  -0.06025   0.02111  -0.03915  -1.08608
   D73        1.04629   0.00014  -0.06464   0.02539  -0.03921   1.00708
   D74        3.08515   0.00000  -0.06676   0.02398  -0.04281   3.04234
   D75       -3.13508  -0.00001  -0.06218   0.02166  -0.04053   3.10757
   D76       -1.04186   0.00013  -0.06657   0.02594  -0.04059  -1.08245
   D77        0.99699  -0.00001  -0.06869   0.02453  -0.04418   0.95280
   D78        1.05725  -0.00007  -0.06802   0.02146  -0.04658   1.01067
   D79       -3.13272   0.00007  -0.07241   0.02574  -0.04664   3.10383
   D80       -1.09387  -0.00007  -0.07453   0.02433  -0.05023  -1.14410
   D81        1.61329  -0.00003  -0.02186  -0.04167  -0.06340   1.54989
   D82       -1.41872  -0.00017  -0.03844  -0.04882  -0.08715  -1.50588
   D83       -0.49007  -0.00013  -0.01833  -0.04467  -0.06296  -0.55303
   D84        2.76110  -0.00027  -0.03490  -0.05181  -0.08672   2.67438
   D85       -2.52575   0.00002  -0.01415  -0.04363  -0.05769  -2.58345
   D86        0.72542  -0.00012  -0.03073  -0.05078  -0.08145   0.64397
   D87       -3.03427  -0.00023  -0.01911  -0.00074  -0.01975  -3.05402
   D88        0.18303  -0.00011  -0.00535  -0.00173  -0.00705   0.17598
   D89        0.01255  -0.00009  -0.00458   0.00556   0.00099   0.01354
   D90       -3.05334   0.00002   0.00917   0.00457   0.01369  -3.03965
   D91        3.05386   0.00013   0.01550   0.00267   0.01826   3.07211
   D92       -0.12628   0.00014   0.01452   0.00272   0.01732  -0.10896
   D93       -0.00244   0.00004   0.00275  -0.00279  -0.00008  -0.00252
   D94        3.10061   0.00004   0.00177  -0.00275  -0.00102   3.09959
   D95       -0.01826   0.00012   0.00481  -0.00638  -0.00155  -0.01981
   D96        3.02193   0.00019   0.00017   0.00289   0.00298   3.02492
   D97        3.05448  -0.00001  -0.00770  -0.00548  -0.01315   3.04133
   D98       -0.18851   0.00007  -0.01234   0.00378  -0.00862  -0.19713
   D99       -0.00904   0.00003   0.00018  -0.00113  -0.00090  -0.00994
   D100       3.09929   0.00000   0.00463  -0.00082   0.00382   3.10310
   D101      -3.11193   0.00003   0.00112  -0.00117  -0.00001  -3.11194
   D102      -0.00361  -0.00001   0.00557  -0.00087   0.00471   0.00110
   D103       0.01656  -0.00009  -0.00300   0.00454   0.00149   0.01805
   D104      -3.01169  -0.00020   0.00270  -0.00517  -0.00251  -3.01420
   D105      -3.09094  -0.00006  -0.00757   0.00420  -0.00337  -3.09431
   D106       0.16400  -0.00016  -0.00188  -0.00551  -0.00737   0.15662
   D107      -1.10695   0.00009   0.03230   0.02848   0.06097  -1.04598
   D108      -2.98548  -0.00019   0.03145   0.03178   0.06350  -2.92198
   D109       0.86808  -0.00031   0.03277   0.02985   0.06258   0.93066
   D110       1.90662   0.00017   0.02610   0.03975   0.06597   1.97259
   D111       0.02809  -0.00010   0.02525   0.04305   0.06851   0.09660
   D112      -2.40154  -0.00023   0.02657   0.04112   0.06759  -2.33395
   D113      -1.05809  -0.00010  -0.05359   0.02808  -0.02550  -1.08359
   D114       3.09377   0.00002  -0.06085   0.03153  -0.02926   3.06451
   D115       1.06448   0.00001  -0.05883   0.03249  -0.02640   1.03808
   D116       1.06030  -0.00002  -0.05194   0.02856  -0.02338   1.03692
   D117      -1.07103   0.00009  -0.05920   0.03202  -0.02714  -1.09817
   D118      -3.10032   0.00009  -0.05718   0.03298  -0.02427  -3.12459
   D119      -3.13557  -0.00014  -0.05578   0.02781  -0.02796   3.11966
   D120       1.01629  -0.00002  -0.06304   0.03127  -0.03172   0.98457
   D121      -1.01300  -0.00003  -0.06102   0.03223  -0.02886  -1.04185
   D122       0.20339  -0.00008  -0.00927   0.02850   0.01920   0.22260
   D123      -2.94893   0.00004  -0.00850   0.04372   0.03523  -2.91370
   D124       2.33177  -0.00016  -0.00151   0.02464   0.02304   2.35481
   D125      -0.82055  -0.00005  -0.00074   0.03985   0.03907  -0.78148
   D126      -1.91383  -0.00038  -0.00464   0.02477   0.02017  -1.89367
   D127       1.21703  -0.00026  -0.00387   0.03998   0.03619   1.25322
   D128       3.13491   0.00028   0.00925   0.00352   0.01279  -3.13549
   D129      -0.01037   0.00015   0.01123   0.01201   0.02323   0.01286
   D130       0.00243   0.00018   0.00859  -0.00941  -0.00083   0.00161
   D131       3.14034   0.00005   0.01056  -0.00092   0.00962  -3.13323
   D132      -3.13354  -0.00037  -0.01024  -0.00492  -0.01523   3.13441
   D133       0.00578  -0.00011  -0.00804  -0.00906  -0.01713  -0.01135
   D134      -0.00036  -0.00028  -0.00965   0.00701  -0.00267  -0.00302
   D135       3.13896  -0.00002  -0.00745   0.00287  -0.00456   3.13440
   D136      -0.00365  -0.00002  -0.00443   0.00845   0.00405   0.00040
   D137       3.01239  -0.00012  -0.02380  -0.03118  -0.05512   2.95727
   D138       3.14135   0.00010  -0.00625   0.00059  -0.00561   3.13575
   D139      -0.12579   0.00000  -0.02562  -0.03904  -0.06478  -0.19057
   D140      -0.00194   0.00028   0.00736  -0.00202   0.00538   0.00344
   D141       3.13780   0.00025   0.00436  -0.00310   0.00130   3.13910
   D142      -3.14127   0.00002   0.00517   0.00211   0.00727  -3.13400
   D143      -0.00153   0.00000   0.00217   0.00103   0.00320   0.00167
   D144       0.00337  -0.00015  -0.00184  -0.00382  -0.00571  -0.00234
   D145      -2.97949  -0.00004   0.02032   0.04484   0.06527  -2.91423
   D146      -3.13633  -0.00013   0.00122  -0.00272  -0.00155  -3.13788
   D147       0.16399  -0.00002   0.02338   0.04594   0.06943   0.23342
   D148      -1.09666   0.00028  -0.00626  -0.00423  -0.01034  -1.10700
   D149       0.91202  -0.00002  -0.01278  -0.01383  -0.02685   0.88517
   D150       3.03949   0.00088  -0.00354   0.00150  -0.00213   3.03736
   D151       1.87321   0.00016  -0.03086  -0.05723  -0.08784   1.78537
   D152      -2.40129  -0.00014  -0.03737  -0.06684  -0.10434  -2.50564
   D153      -0.27383   0.00077  -0.02814  -0.05150  -0.07963  -0.35346
   D154      -0.67708  -0.00021  -0.04321  -0.09872  -0.14273  -0.81981
   D155       1.41988   0.00023  -0.02544  -0.06315  -0.08909   1.33078
   D156      -2.72663   0.00007  -0.03589  -0.09125  -0.12763  -2.85426
   D157      -0.62967   0.00051  -0.01812  -0.05568  -0.07399  -0.70366
   D158       1.44506  -0.00043  -0.04737  -0.10642  -0.15412   1.29094
   D159      -2.74117   0.00001  -0.02960  -0.07085  -0.10048  -2.84165
   D160       1.81683   0.00039  -0.00682   0.01316   0.00663   1.82346
   D161      -0.34811  -0.00068  -0.01944  -0.00840  -0.02645  -0.37456
   D162      -1.50332   0.00095   0.03620   0.05239   0.09032  -1.41299
   D163       0.84287  -0.00013   0.05254   0.08153   0.13644   0.97931
         Item               Value     Threshold  Converged?
 Maximum Force            0.004483     0.000450     NO 
 RMS     Force            0.000388     0.000300     NO 
 Maximum Displacement     0.415220     0.001800     NO 
 RMS     Displacement     0.076082     0.001200     NO 
 Predicted change in Energy=-7.536274D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.132762   -2.743572    3.023612
      2          6           0       -2.375386   -3.594241    1.969089
      3          6           0       -1.182463   -2.870651    1.418959
      4          6           0       -0.996927   -2.175628    0.237184
      5          7           0       -0.000777   -2.671224    2.151627
      6          6           0        0.845910   -1.883121    1.421985
      7          7           0        0.262244   -1.551530    0.257773
      8          6           0       -4.601516    0.117000    0.983336
      9          6           0       -5.078850    0.698661   -0.370772
     10          6           0       -4.873680   -0.282915   -1.551065
     11          6           0       -3.415426   -0.546116   -1.909861
     12          8           0       -2.581139    0.504355   -1.872081
     13          8           0       -3.000529   -1.703500   -2.235689
     14          6           0       -1.719649    4.098625    2.660028
     15          6           0       -1.612251    4.375656    1.135696
     16          6           0       -0.602070    3.485826    0.471372
     17          6           0       -0.728437    2.228968   -0.093099
     18          7           0        0.766497    3.785240    0.397077
     19          6           0        1.420176    2.736152   -0.188858
     20          7           0        0.539312    1.765751   -0.486132
     21          6           0        5.506255    0.088718    2.336056
     22          6           0        6.016431   -0.315824    0.932228
     23          6           0        4.892461   -0.433125   -0.063940
     24          6           0        3.574783   -0.023573    0.013449
     25          7           0        5.003801   -1.027914   -1.329882
     26          6           0        3.789152   -0.968275   -1.963265
     27          7           0        2.896415   -0.359372   -1.170284
     28         30           0        0.823942   -0.160828   -1.190826
     29          1           0       -4.017436   -3.286272    3.375245
     30          1           0       -3.460026   -1.791983    2.596899
     31          1           0       -2.503093   -2.530924    3.897631
     32          1           0       -3.046502   -3.825245    1.136403
     33          1           0       -2.077607   -4.555582    2.409698
     34          1           0       -1.665512   -2.094581   -0.610300
     35          1           0        0.193031   -3.058050    3.066825
     36          1           0        1.830518   -1.591529    1.746916
     37          1           0       -3.533190   -0.129174    0.939157
     38          1           0       -5.156069   -0.795698    1.235386
     39          1           0       -4.754522    0.834793    1.801018
     40          1           0       -6.144616    0.951310   -0.304943
     41          1           0       -4.546381    1.631820   -0.588629
     42          1           0       -5.344367   -1.251724   -1.346305
     43          1           0       -5.357823    0.112746   -2.455096
     44          1           0       -2.059656    3.072978    2.842340
     45          1           0       -2.437702    4.784782    3.123493
     46          1           0       -0.753263    4.228073    3.163562
     47          1           0       -2.586288    4.198132    0.667576
     48          1           0       -1.369898    5.431578    0.961058
     49          1           0       -1.626274    1.666722   -0.309568
     50          1           0        1.193690    4.653334    0.695328
     51          1           0        2.477012    2.721117   -0.398063
     52          1           0        5.025921    1.073956    2.317714
     53          1           0        4.790752   -0.645190    2.725250
     54          1           0        6.344163    0.143128    3.039543
     55          1           0        6.560330   -1.267284    0.996958
     56          1           0        6.742058    0.432111    0.583990
     57          1           0        3.081749    0.485503    0.824396
     58          1           0        5.846935   -1.433871   -1.717997
     59          1           0        3.600047   -1.353007   -2.952727
     60          8           0       -0.459508   -0.362116   -2.630005
     61          1           0       -0.764599   -1.199044   -3.042690
     62          1           0       -1.497191    0.159942   -2.307163
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1696777      0.0987259      0.0861552
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3039.8537318985 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20143 LenP2D=   76018.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999970    0.007655    0.001236   -0.000210 Ang=   0.89 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46259118     A.U. after   11 cycles
            NFock= 11  Conv=0.95D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20143 LenP2D=   76018.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000120730    0.000088263   -0.000300037
      3        6           0.000137047   -0.000203423    0.001178920
      4        6          -0.000814037    0.000773668   -0.001282309
      5        7          -0.000329247   -0.001135923    0.000209192
      6        6          -0.000444771    0.001210062    0.000133339
      7        7           0.002110686    0.000194240   -0.000384171
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000992866   -0.002132997    0.000300512
     10        6           0.000273862    0.000595294    0.000543800
     11        6           0.000413858   -0.000494424    0.001076196
     12        8          -0.000810546   -0.000932495   -0.000667388
     13        8          -0.002035589   -0.000936642    0.000518126
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000558083   -0.001103876    0.000251164
     16        6          -0.000929104    0.000489349    0.000030537
     17        6          -0.000431820   -0.000311297   -0.000605944
     18        7           0.000053047    0.000993828    0.000142887
     19        6           0.001078678   -0.000840302    0.000075399
     20        7           0.000127093   -0.000263675    0.000423944
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.001195395    0.001071146    0.000000100
     23        6           0.001562267   -0.000388022    0.001202140
     24        6          -0.000557949    0.000720921    0.000485121
     25        7           0.001158672    0.000157746    0.000035056
     26        6          -0.000318950    0.000905058   -0.000985216
     27        7          -0.001059666   -0.000957410    0.000070307
     28       30          -0.000150838   -0.000475571   -0.002631599
     29        1          -0.000388697    0.000117393    0.000369988
     30        1           0.000084099   -0.000146298    0.000000739
     31        1          -0.000003331    0.000091686    0.000241867
     32        1          -0.000436224   -0.000213553   -0.000455426
     33        1           0.000114958   -0.000275756    0.000167348
     34        1          -0.000006015   -0.000114074    0.000699315
     35        1           0.000018955   -0.000186166    0.000085789
     36        1           0.000073549    0.000026658    0.000059026
     37        1           0.000881942   -0.000186700    0.000434988
     38        1          -0.000318783   -0.000628912   -0.000503474
     39        1           0.000119422    0.000126336   -0.000394656
     40        1          -0.001197308   -0.000578556    0.000312854
     41        1           0.000971672    0.000214592   -0.000266821
     42        1           0.000323605   -0.000092294    0.000296199
     43        1          -0.000081037    0.001614484   -0.000169451
     44        1          -0.000169760   -0.000307243   -0.000074391
     45        1          -0.000160998    0.000041416    0.000020361
     46        1           0.000169346    0.000586683    0.000083939
     47        1          -0.000422674    0.000374810   -0.000046875
     48        1           0.000519840    0.000775378    0.000147510
     49        1           0.000188907    0.000004700    0.000457113
     50        1          -0.000013616    0.000154467    0.000149040
     51        1           0.000121362    0.000013390    0.000025880
     52        1          -0.000305559    0.000316277    0.000042216
     53        1          -0.000292851   -0.000179166    0.000082101
     54        1          -0.000031473    0.000182476   -0.000298109
     55        1          -0.000094410   -0.001051421    0.000141301
     56        1           0.000662218    0.000346762   -0.000323807
     57        1          -0.000110516   -0.000184826    0.000318350
     58        1           0.000203027   -0.000174425   -0.000071130
     59        1          -0.000043109   -0.000243157    0.000016259
     60        8           0.002029674   -0.004304466   -0.000118988
     61        1           0.003604561    0.002046015    0.000232037
     62        1          -0.004643885    0.003866513    0.000640484
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004643885 RMS     0.000882017

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004816098 RMS     0.000517469
 Search for a local minimum.
 Step number  14 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -9.45D-04 DEPred=-7.54D-04 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 7.05D-01 DXNew= 2.8570D+00 2.1152D+00
 Trust test= 1.25D+00 RLast= 7.05D-01 DXMaxT set to 2.12D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00093   0.00191   0.00225   0.00233   0.00240
     Eigenvalues ---    0.00302   0.00345   0.00414   0.00717   0.00841
     Eigenvalues ---    0.00971   0.01080   0.01198   0.01384   0.01416
     Eigenvalues ---    0.01462   0.01549   0.01597   0.01701   0.01756
     Eigenvalues ---    0.01823   0.01878   0.01881   0.01920   0.01940
     Eigenvalues ---    0.01986   0.02006   0.02117   0.02161   0.02219
     Eigenvalues ---    0.02276   0.02295   0.02308   0.02617   0.03023
     Eigenvalues ---    0.03456   0.03703   0.03868   0.04138   0.04146
     Eigenvalues ---    0.04503   0.04638   0.04787   0.05172   0.05255
     Eigenvalues ---    0.05334   0.05355   0.05368   0.05385   0.05424
     Eigenvalues ---    0.05452   0.05474   0.05511   0.05526   0.05555
     Eigenvalues ---    0.05612   0.06693   0.08011   0.08358   0.09284
     Eigenvalues ---    0.09293   0.09357   0.09632   0.09853   0.11016
     Eigenvalues ---    0.11173   0.12092   0.12343   0.12625   0.12748
     Eigenvalues ---    0.12819   0.12959   0.13474   0.14129   0.14569
     Eigenvalues ---    0.15643   0.15879   0.15910   0.15974   0.15980
     Eigenvalues ---    0.15994   0.15996   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16009   0.16019   0.16036   0.16163
     Eigenvalues ---    0.16319   0.16367   0.16682   0.18097   0.20208
     Eigenvalues ---    0.21430   0.21861   0.22013   0.22391   0.22624
     Eigenvalues ---    0.22771   0.22835   0.23069   0.23451   0.23543
     Eigenvalues ---    0.23714   0.24533   0.24606   0.24799   0.26206
     Eigenvalues ---    0.26411   0.27025   0.27480   0.27561   0.27798
     Eigenvalues ---    0.29533   0.30307   0.31841   0.32141   0.32414
     Eigenvalues ---    0.33797   0.33838   0.33913   0.33918   0.33947
     Eigenvalues ---    0.33963   0.34006   0.34020   0.34043   0.34067
     Eigenvalues ---    0.34117   0.34155   0.34223   0.34260   0.34270
     Eigenvalues ---    0.34285   0.34300   0.34331   0.34356   0.34387
     Eigenvalues ---    0.34449   0.35528   0.35633   0.36205   0.36326
     Eigenvalues ---    0.36353   0.36405   0.37169   0.39102   0.39451
     Eigenvalues ---    0.40167   0.42862   0.43099   0.43136   0.45290
     Eigenvalues ---    0.45486   0.45504   0.45588   0.45639   0.45684
     Eigenvalues ---    0.46989   0.49814   0.50085   0.53218   0.54374
     Eigenvalues ---    0.54502   0.55729   0.59924   0.660721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-2.12639091D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22939    0.25042   -0.57502   -0.47992    0.57513
 Iteration  1 RMS(Cart)=  0.07851396 RMS(Int)=  0.00462693
 Iteration  2 RMS(Cart)=  0.00728629 RMS(Int)=  0.00053385
 Iteration  3 RMS(Cart)=  0.00003548 RMS(Int)=  0.00053294
 New curvilinear step failed, DQL= 2.29D-07 SP=-2.55D-01.
 ITry= 1 IFail=1 DXMaxC= 4.22D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07340112 RMS(Int)=  0.00351811
 Iteration  2 RMS(Cart)=  0.00538060 RMS(Int)=  0.00052614
 Iteration  3 RMS(Cart)=  0.00002153 RMS(Int)=  0.00052584
 New curvilinear step failed, DQL= 1.28D-07 SP=-2.47D-01.
 ITry= 2 IFail=1 DXMaxC= 3.99D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06834577 RMS(Int)=  0.00247326
 Iteration  2 RMS(Cart)=  0.00355172 RMS(Int)=  0.00052078
 Iteration  3 RMS(Cart)=  0.00001169 RMS(Int)=  0.00052074
 New curvilinear step failed, DQL= 7.43D-06 SP=-1.93D-03.
 ITry= 3 IFail=1 DXMaxC= 3.76D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06337493 RMS(Int)=  0.00160305
 Iteration  2 RMS(Cart)=  0.00207758 RMS(Int)=  0.00051713
 New curvilinear step failed, DQL= 8.11D-05 SP=-1.36D-02.
 ITry= 4 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05865272 RMS(Int)=  0.00124354
 Iteration  2 RMS(Cart)=  0.00172678 RMS(Int)=  0.00051462
 New curvilinear step failed, DQL= 5.66D-05 SP=-2.14D-02.
 ITry= 5 IFail=1 DXMaxC= 3.29D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05426666 RMS(Int)=  0.00109592
 Iteration  2 RMS(Cart)=  0.00148626 RMS(Int)=  0.00051275
 New curvilinear step failed, DQL= 4.89D-05 SP=-2.45D-02.
 ITry= 6 IFail=1 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04999629 RMS(Int)=  0.00097384
 Iteration  2 RMS(Cart)=  0.00127338 RMS(Int)=  0.00051111
 New curvilinear step failed, DQL= 4.04D-05 SP=-2.82D-02.
 ITry= 7 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04588090 RMS(Int)=  0.00087538
 Iteration  2 RMS(Cart)=  0.00108735 RMS(Int)=  0.00050936
 New curvilinear step failed, DQL= 3.12D-05 SP=-3.65D-02.
 ITry= 8 IFail=1 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04197303 RMS(Int)=  0.00079792
 Iteration  2 RMS(Cart)=  0.00092707 RMS(Int)=  0.00050718
 New curvilinear step failed, DQL= 2.20D-05 SP=-4.95D-02.
 ITry= 9 IFail=1 DXMaxC= 2.34D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03834321 RMS(Int)=  0.00073830
 Iteration  2 RMS(Cart)=  0.00079139 RMS(Int)=  0.00050430
 New curvilinear step failed, DQL= 1.32D-05 SP=-8.07D-02.
 ITry=10 IFail=1 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01560814 RMS(Int)=  0.02519589 XScale=  4.99067209
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01560899 RMS(Int)=  0.01886435 XScale=  2.49044496
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01561468 RMS(Int)=  0.01252938 XScale=  1.65764930
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01563464 RMS(Int)=  0.00623944 XScale=  1.24249529
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01570932 RMS(Int)=  0.00085934 XScale=  0.99628140
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00314186 RMS(Int)=  0.00499879 XScale=  1.18410763
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00314497 RMS(Int)=  0.00376560 XScale=  1.13115713
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00314910 RMS(Int)=  0.00254554 XScale=  1.08299563
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00315520 RMS(Int)=  0.00136211 XScale=  1.03913351
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00316816 RMS(Int)=  0.00052597 XScale=  0.99935697
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00022374 RMS(Int)=  0.00050953 XScale=  1.00005254
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000595 RMS(Int)=  0.00050945 XScale=  1.00005231
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000603 RMS(Int)=  0.00050939 XScale=  1.00005397
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000613 RMS(Int)=  0.00050936 XScale=  1.00005791
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000628 RMS(Int)=  0.00050934 XScale=  1.00006487
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000656 RMS(Int)=  0.00050934 XScale=  1.00007677
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000045 RMS(Int)=  0.00050933 XScale=  1.00007978
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00050933 XScale=  1.00007950
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003829 RMS(Int)=  0.00005637 XScale=  5.09640544
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003831 RMS(Int)=  0.00004325 XScale=  2.54870049
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003833 RMS(Int)=  0.00003062 XScale=  1.69947288
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003837 RMS(Int)=  0.00001941 XScale=  1.27485728
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003846 RMS(Int)=  0.00001374 XScale=  1.02005387
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000120 RMS(Int)=  0.00001373 XScale=  1.02007212
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73879  -0.00032   0.00000   0.00000   0.00000  -5.73879
    Y1       -5.51550  -0.00004   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47389   0.00022   0.00000   0.00000   0.00000   5.47388
    X8       -8.67312   0.00092  -0.00001   0.00000  -0.00001  -8.67313
    Y8       -0.03651  -0.00185   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84608   0.00107   0.00000   0.00000   0.00000   1.84608
   X14       -3.41500  -0.00046   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49806   0.00024   0.00000   0.00000   0.00000   7.49807
   Z14        5.29474   0.00043   0.00000   0.00000   0.00000   5.29474
   X21       10.43327  -0.00062   0.00000   0.00000   0.00001  10.43328
   Y21        0.31747   0.00070   0.00000   0.00000   0.00000   0.31747
   Z21        4.33662   0.00040   0.00000   0.00000   0.00000   4.33662
    R1        2.93320   0.00032  -0.00212  -0.00074  -0.00256   2.93064
    R2        2.07080   0.00036  -0.00066   0.00045  -0.00021   2.07059
    R3        2.06552  -0.00016   0.00094   0.00019   0.00113   2.06665
    R4        2.07493   0.00021  -0.00054   0.00051  -0.00003   2.07490
    R5        2.83414   0.00042  -0.00192   0.00012  -0.00168   2.83246
    R6        2.06761   0.00066  -0.00118   0.00083  -0.00035   2.06726
    R7        2.07611   0.00034  -0.00091   0.00069  -0.00022   2.07589
    R8        2.61444   0.00101  -0.00129   0.00040  -0.00075   2.61368
    R9        2.65435  -0.00012  -0.00058   0.00078   0.00018   2.65453
   R10        2.65601   0.00095  -0.00198   0.00072  -0.00117   2.65484
   R11        2.04563  -0.00055   0.00188  -0.00068   0.00120   2.04683
   R12        2.58441   0.00120  -0.00120   0.00094  -0.00028   2.58413
   R13        1.91300   0.00016  -0.00042   0.00007  -0.00035   1.91265
   R14        2.53956   0.00029  -0.00120   0.00023  -0.00096   2.53860
   R15        2.03535   0.00009  -0.00027   0.00029   0.00002   2.03537
   R16        3.94043   0.00007  -0.00256   0.00299   0.00050   3.94093
   R17        2.92742  -0.00186   0.00544  -0.00444   0.00114   2.92856
   R18        2.07343   0.00088  -0.00169   0.00115  -0.00054   2.07289
   R19        2.07361   0.00059  -0.00158   0.00087  -0.00071   2.07290
   R20        2.07633  -0.00024   0.00047  -0.00067  -0.00021   2.07612
   R21        2.92675  -0.00181   0.00662   0.00055   0.00673   2.93347
   R22        2.07356   0.00108  -0.00273   0.00133  -0.00141   2.07215
   R23        2.07162   0.00068  -0.00030   0.00097   0.00066   2.07228
   R24        2.88114  -0.00102  -0.00121  -0.00209  -0.00422   2.87693
   R25        2.07187   0.00000  -0.00098  -0.00040  -0.00138   2.07049
   R26        2.07717   0.00079  -0.00289   0.00082  -0.00207   2.07509
   R27        2.53600  -0.00088   0.00319   0.00521   0.00825   2.54425
   R28        2.40363   0.00026   0.00038  -0.00499  -0.00469   2.39893
   R29        2.30117  -0.00082  -0.01567  -0.06745  -0.08368   2.21749
   R30        4.59212   0.00215   0.06264   0.21597   0.27818   4.87029
   R31        2.93478  -0.00043  -0.00075   0.00014  -0.00036   2.93442
   R32        2.07078   0.00033  -0.00057   0.00039  -0.00018   2.07059
   R33        2.07113   0.00014  -0.00071   0.00014  -0.00057   2.07056
   R34        2.07372   0.00026  -0.00055   0.00022  -0.00033   2.07339
   R35        2.83685   0.00016  -0.00029   0.00011  -0.00013   2.83672
   R36        2.06957   0.00033   0.00002   0.00058   0.00060   2.07017
   R37        2.07371   0.00084  -0.00234   0.00118  -0.00115   2.07256
   R38        2.61458   0.00062   0.00009   0.00040   0.00070   2.61528
   R39        2.65111   0.00074  -0.00271   0.00024  -0.00252   2.64859
   R40        2.65655   0.00062  -0.00141  -0.00079  -0.00212   2.65443
   R41        2.04326  -0.00026   0.00013  -0.00109  -0.00095   2.04230
   R42        2.58499   0.00124  -0.00210   0.00176  -0.00046   2.58453
   R43        1.91323   0.00018  -0.00039   0.00023  -0.00016   1.91308
   R44        2.53954   0.00057  -0.00093   0.00012  -0.00082   2.53871
   R45        2.03608   0.00011  -0.00022   0.00034   0.00012   2.03621
   R46        3.91375   0.00057   0.00050   0.00012   0.00070   3.91445
   R47        2.92430  -0.00061   0.00624  -0.00258   0.00374   2.92804
   R48        2.07160   0.00042  -0.00261   0.00076  -0.00185   2.06975
   R49        2.07185   0.00034  -0.00069   0.00054  -0.00015   2.07169
   R50        2.07004  -0.00021   0.00062  -0.00050   0.00012   2.07017
   R51        2.84679  -0.00098   0.00164  -0.00012   0.00076   2.84756
   R52        2.07465   0.00085  -0.00295   0.00157  -0.00138   2.07327
   R53        2.07630   0.00077  -0.00153   0.00085  -0.00068   2.07563
   R54        2.61165   0.00119  -0.00147   0.00174  -0.00075   2.61090
   R55        2.65154   0.00039  -0.00060   0.00030   0.00017   2.65170
   R56        2.65516   0.00097  -0.00403   0.00103  -0.00416   2.65100
   R57        2.03519   0.00022  -0.00048   0.00034  -0.00014   2.03505
   R58        2.59113   0.00119  -0.00150   0.00130   0.00030   2.59143
   R59        1.91442   0.00026  -0.00052   0.00018  -0.00033   1.91409
   R60        2.53291   0.00063  -0.00056   0.00040  -0.00028   2.53263
   R61        2.03776   0.00007  -0.00032   0.00005  -0.00028   2.03749
   R62        3.93453   0.00021  -0.00100   0.00211   0.00030   3.93482
   R63        3.66383  -0.00061  -0.00840  -0.00977  -0.01854   3.64528
   R64        1.85524  -0.00196   0.00581  -0.00707  -0.00114   1.85410
   R65        2.27832   0.00482   0.02427   0.06176   0.08539   2.36371
    A1        1.91826   0.00060  -0.00245   0.00164  -0.00081   1.91744
    A2        1.93692  -0.00024   0.00077   0.00018   0.00094   1.93786
    A3        1.94670   0.00014   0.00171   0.00146   0.00316   1.94986
    A4        1.89095  -0.00018  -0.00041  -0.00067  -0.00108   1.88987
    A5        1.87911  -0.00031  -0.00028  -0.00190  -0.00217   1.87694
    A6        1.89004  -0.00003   0.00063  -0.00085  -0.00024   1.88981
    A7        1.95293  -0.00068   0.00226   0.00043   0.00268   1.95561
    A8        1.91076   0.00021  -0.00144   0.00002  -0.00142   1.90935
    A9        1.91702   0.00013   0.00141   0.00029   0.00164   1.91866
   A10        1.88661   0.00027  -0.00360  -0.00188  -0.00547   1.88114
   A11        1.93232   0.00020   0.00310   0.00113   0.00418   1.93650
   A12        1.86161  -0.00010  -0.00202  -0.00006  -0.00206   1.85955
   A13        2.29478  -0.00016  -0.00211  -0.00046  -0.00249   2.29228
   A14        2.14878   0.00018   0.00251   0.00050   0.00289   2.15167
   A15        1.83528  -0.00002  -0.00035   0.00038   0.00005   1.83533
   A16        1.90784   0.00017   0.00028  -0.00001   0.00016   1.90800
   A17        2.24404  -0.00048   0.00180  -0.00076   0.00090   2.24494
   A18        2.13123   0.00031  -0.00167   0.00082  -0.00100   2.13023
   A19        1.90114  -0.00004  -0.00002  -0.00059  -0.00061   1.90053
   A20        2.18754  -0.00005   0.00046   0.00054   0.00094   2.18848
   A21        2.19445   0.00009  -0.00035   0.00013  -0.00028   2.19418
   A22        1.91292   0.00030  -0.00018   0.00051   0.00032   1.91324
   A23        2.16641  -0.00018   0.00015  -0.00068  -0.00061   2.16580
   A24        2.20382  -0.00012   0.00028   0.00012   0.00032   2.20413
   A25        1.86735  -0.00040   0.00020  -0.00005   0.00016   1.86751
   A26        2.12622  -0.00057  -0.00060  -0.00121  -0.00175   2.12447
   A27        2.27759   0.00093   0.00196   0.00079   0.00255   2.28015
   A28        1.92737   0.00081  -0.00270   0.00032  -0.00237   1.92500
   A29        1.93625  -0.00079   0.00365  -0.00262   0.00104   1.93729
   A30        1.94154  -0.00038  -0.00019   0.00008  -0.00010   1.94144
   A31        1.89094  -0.00002  -0.00104  -0.00108  -0.00210   1.88884
   A32        1.88823  -0.00022   0.00290   0.00127   0.00418   1.89240
   A33        1.87765   0.00060  -0.00268   0.00211  -0.00057   1.87708
   A34        1.96856   0.00098  -0.00146   0.00069  -0.00184   1.96672
   A35        1.91059  -0.00043   0.00606  -0.00197   0.00465   1.91524
   A36        1.92161  -0.00035   0.00371  -0.00165   0.00211   1.92372
   A37        1.89686  -0.00039  -0.00315   0.00176  -0.00106   1.89580
   A38        1.90043  -0.00042   0.00199  -0.00147   0.00089   1.90133
   A39        1.86262   0.00058  -0.00768   0.00283  -0.00501   1.85761
   A40        1.99924  -0.00013  -0.00376   0.00021  -0.00616   1.99308
   A41        1.93996  -0.00004  -0.00438  -0.00014  -0.00391   1.93605
   A42        1.91803  -0.00062   0.00178  -0.00387  -0.00132   1.91671
   A43        1.87761  -0.00008   0.00284  -0.00263   0.00079   1.87840
   A44        1.86488   0.00039   0.00376   0.00146   0.00640   1.87128
   A45        1.85728   0.00055   0.00020   0.00549   0.00538   1.86267
   A46        2.04076  -0.00167   0.00408  -0.00733  -0.00396   2.03680
   A47        2.12864   0.00086  -0.00342   0.00782   0.00491   2.13354
   A48        2.11378   0.00081  -0.00047  -0.00050  -0.00098   2.11280
   A49        1.89856   0.00009   0.00504   0.01397   0.01838   1.91694
   A50        1.76839  -0.00031  -0.00714  -0.01922  -0.02714   1.74125
   A51        1.93020  -0.00006  -0.00049   0.00083   0.00034   1.93054
   A52        1.92697  -0.00006   0.00083  -0.00023   0.00060   1.92757
   A53        1.94813  -0.00019   0.00020  -0.00087  -0.00068   1.94745
   A54        1.88845   0.00003   0.00085  -0.00069   0.00017   1.88861
   A55        1.88317   0.00031  -0.00417   0.00144  -0.00275   1.88042
   A56        1.88501  -0.00002   0.00280  -0.00048   0.00231   1.88733
   A57        1.95536  -0.00042   0.00302  -0.00126   0.00166   1.95702
   A58        1.90617   0.00014  -0.00132   0.00158   0.00034   1.90651
   A59        1.92104  -0.00009   0.00162  -0.00093   0.00065   1.92168
   A60        1.88941   0.00033  -0.00149   0.00320   0.00173   1.89114
   A61        1.92978   0.00010   0.00014  -0.00200  -0.00185   1.92793
   A62        1.85915  -0.00003  -0.00229  -0.00041  -0.00271   1.85644
   A63        2.28835   0.00028  -0.00066  -0.00137  -0.00190   2.28645
   A64        2.15721  -0.00015   0.00158   0.00156   0.00278   2.15998
   A65        1.83524  -0.00013   0.00010  -0.00063  -0.00055   1.83469
   A66        1.90819   0.00024  -0.00041   0.00081   0.00032   1.90850
   A67        2.25221  -0.00023  -0.00148  -0.00064  -0.00210   2.25011
   A68        2.11943  -0.00001   0.00140  -0.00003   0.00138   2.12081
   A69        1.90199   0.00001   0.00029   0.00026   0.00059   1.90257
   A70        2.18831  -0.00010   0.00054  -0.00034   0.00019   2.18850
   A71        2.19214   0.00010  -0.00082   0.00025  -0.00058   2.19156
   A72        1.91274  -0.00013   0.00038  -0.00065  -0.00021   1.91253
   A73        2.16832   0.00003   0.00005   0.00057   0.00057   2.16889
   A74        2.20173   0.00010  -0.00028   0.00002  -0.00030   2.20143
   A75        1.86641   0.00002  -0.00033   0.00033  -0.00002   1.86639
   A76        2.12420   0.00005  -0.00079  -0.00472  -0.00512   2.11909
   A77        2.28750  -0.00006   0.00121   0.00473   0.00555   2.29305
   A78        1.94360   0.00008  -0.00040  -0.00033  -0.00073   1.94287
   A79        1.94141   0.00006   0.00190  -0.00194  -0.00004   1.94137
   A80        1.92133  -0.00023  -0.00010  -0.00045  -0.00055   1.92078
   A81        1.89822  -0.00010   0.00113   0.00022   0.00135   1.89957
   A82        1.87681   0.00002   0.00210   0.00039   0.00249   1.87931
   A83        1.88018   0.00017  -0.00476   0.00229  -0.00248   1.87770
   A84        1.95440  -0.00012   0.00055   0.00108  -0.00009   1.95431
   A85        1.91389  -0.00009   0.00215  -0.00256   0.00008   1.91397
   A86        1.90424   0.00020   0.00085  -0.00042   0.00090   1.90514
   A87        1.91892  -0.00016   0.00094  -0.00195  -0.00049   1.91844
   A88        1.91363   0.00010  -0.00198   0.00272   0.00127   1.91491
   A89        1.85610   0.00009  -0.00267   0.00114  -0.00175   1.85436
   A90        2.28004   0.00016  -0.00171   0.00162  -0.00197   2.27807
   A91        2.17780  -0.00020   0.00163  -0.00091   0.00234   2.18015
   A92        1.82533   0.00004   0.00009  -0.00072  -0.00042   1.82492
   A93        1.92019   0.00002  -0.00016   0.00052   0.00023   1.92042
   A94        2.23791  -0.00008   0.00194  -0.00036   0.00161   2.23952
   A95        2.12507   0.00006  -0.00177  -0.00010  -0.00183   2.12324
   A96        1.90502  -0.00008  -0.00020   0.00045  -0.00003   1.90499
   A97        2.19144   0.00004  -0.00030  -0.00041  -0.00057   2.19087
   A98        2.18672   0.00004   0.00050  -0.00004   0.00060   2.18732
   A99        1.91398   0.00019  -0.00098   0.00016  -0.00163   1.91235
   A100       2.16964  -0.00012   0.00033  -0.00022   0.00052   2.17016
   A101       2.19955  -0.00007   0.00064   0.00008   0.00112   2.20067
   A102       1.86025  -0.00018   0.00126  -0.00042   0.00173   1.86198
   A103       2.05568  -0.00024  -0.00057   0.00196   0.00068   2.05636
   A104       2.34684   0.00045  -0.00418  -0.00677  -0.00776   2.33907
   A105       1.92518  -0.00019  -0.00698  -0.01335  -0.02092   1.90426
   A106       1.76979   0.00003   0.00144  -0.00203  -0.00054   1.76925
   A107       1.84224  -0.00016  -0.00089   0.00112   0.00017   1.84240
   A108       1.79481  -0.00031   0.00385   0.00471   0.00784   1.80265
   A109       1.83193   0.00012   0.00417   0.00697   0.01161   1.84353
   A110       2.28677   0.00042  -0.00341  -0.00147  -0.00437   2.28240
   A111       2.22214  -0.00088   0.00159   0.01487   0.01663   2.23876
   A112       1.90290   0.00095   0.00871   0.00027   0.00642   1.90932
   A113       1.78670   0.00022   0.00548   0.02311   0.02742   1.81412
   A114       1.90002   0.00037  -0.01885  -0.06333  -0.08338   1.81664
   A115       2.96406  -0.00154   0.00685   0.03775   0.04338   3.00744
    D1        3.10432   0.00002   0.00538  -0.00713  -0.00176   3.10256
    D2        1.01315  -0.00003   0.00939  -0.00507   0.00433   1.01748
    D3       -1.02544  -0.00010   0.01186  -0.00518   0.00669  -1.01875
    D4        1.01301   0.00001   0.00700  -0.00747  -0.00048   1.01252
    D5       -1.07816  -0.00003   0.01101  -0.00541   0.00560  -1.07256
    D6       -3.11675  -0.00011   0.01348  -0.00552   0.00797  -3.10878
    D7       -1.09610   0.00012   0.00452  -0.00751  -0.00300  -1.09909
    D8        3.09592   0.00007   0.00854  -0.00544   0.00309   3.09901
    D9        1.05733   0.00000   0.01101  -0.00555   0.00546   1.06279
   D10       -1.74932  -0.00009  -0.03165  -0.06490  -0.09650  -1.84581
   D11        1.27652  -0.00010  -0.03098  -0.05932  -0.09032   1.18619
   D12        0.35596  -0.00007  -0.03441  -0.06585  -0.10021   0.25575
   D13       -2.90139  -0.00008  -0.03374  -0.06027  -0.09404  -2.99544
   D14        2.38910   0.00008  -0.03721  -0.06639  -0.10359   2.28551
   D15       -0.86825   0.00007  -0.03655  -0.06082  -0.09742  -0.96568
   D16        3.02730   0.00000  -0.00138   0.00741   0.00575   3.03305
   D17       -0.12714  -0.00001   0.01174   0.01229   0.02406  -0.10308
   D18       -0.01390   0.00000  -0.00215   0.00256   0.00022  -0.01368
   D19        3.11485  -0.00001   0.01098   0.00744   0.01854   3.13338
   D20       -3.04986   0.00029  -0.00203   0.00051  -0.00134  -3.05121
   D21        0.10227   0.00004  -0.00699  -0.00721  -0.01417   0.08810
   D22        0.00196   0.00027  -0.00168   0.00478   0.00325   0.00521
   D23       -3.12909   0.00002  -0.00664  -0.00294  -0.00958  -3.13868
   D24        0.02098  -0.00027   0.00524  -0.00903  -0.00363   0.01734
   D25       -2.97085  -0.00015  -0.00400  -0.00626  -0.00996  -2.98082
   D26       -3.10876  -0.00025  -0.00703  -0.01352  -0.02053  -3.12929
   D27        0.18260  -0.00014  -0.01626  -0.01075  -0.02686   0.15574
   D28        0.01126  -0.00044   0.00508  -0.01072  -0.00570   0.00556
   D29       -3.12199  -0.00016  -0.00485  -0.00543  -0.01043  -3.13242
   D30       -3.14092  -0.00020   0.01008  -0.00296   0.00719  -3.13373
   D31        0.00901   0.00009   0.00016   0.00233   0.00246   0.01147
   D32       -0.01958   0.00043  -0.00627   0.01203   0.00569  -0.01389
   D33        2.95452   0.00011   0.00390   0.00869   0.01225   2.96677
   D34        3.11345   0.00014   0.00391   0.00660   0.01055   3.12400
   D35       -0.19564  -0.00018   0.01409   0.00325   0.01711  -0.17853
   D36        1.71174  -0.00016   0.01378   0.04291   0.05685   1.76858
   D37       -2.67888  -0.00056   0.01645   0.04277   0.05839  -2.62049
   D38       -0.25830  -0.00013   0.01267   0.04036   0.05286  -0.20544
   D39       -1.24110   0.00016   0.00227   0.04655   0.04923  -1.19187
   D40        0.65148  -0.00024   0.00495   0.04641   0.05077   0.70224
   D41        3.07205   0.00019   0.00117   0.04401   0.04524   3.11730
   D42        1.04035   0.00006   0.03611  -0.03274   0.00325   1.04360
   D43       -3.12865  -0.00008   0.03541  -0.03144   0.00394  -3.12471
   D44       -1.08626   0.00017   0.03181  -0.03013   0.00185  -1.08442
   D45       -1.05648   0.00007   0.03678  -0.02989   0.00676  -1.04971
   D46        1.05771  -0.00007   0.03608  -0.02859   0.00746   1.06517
   D47        3.10009   0.00018   0.03248  -0.02728   0.00536   3.10546
   D48        3.13724   0.00009   0.03784  -0.03087   0.00685  -3.13910
   D49       -1.03176  -0.00005   0.03714  -0.02957   0.00754  -1.02422
   D50        1.01062   0.00020   0.03354  -0.02826   0.00545   1.01607
   D51       -1.18603   0.00009  -0.00444   0.01994   0.01621  -1.16982
   D52        0.94659  -0.00013  -0.00691   0.01650   0.00969   0.95628
   D53        2.99791   0.00014  -0.00821   0.02077   0.01312   3.01103
   D54        2.97517   0.00027  -0.00891   0.02076   0.01227   2.98745
   D55       -1.17539   0.00004  -0.01138   0.01732   0.00575  -1.16964
   D56        0.87593   0.00031  -0.01268   0.02159   0.00918   0.88511
   D57        0.95249   0.00001   0.00077   0.01724   0.01831   0.97080
   D58        3.08512  -0.00021  -0.00169   0.01380   0.01178   3.09690
   D59       -1.14675   0.00006  -0.00299   0.01807   0.01522  -1.13153
   D60       -0.69412  -0.00030  -0.04417  -0.03747  -0.08136  -0.77549
   D61        2.45164  -0.00007  -0.05921  -0.03531  -0.09528   2.35635
   D62       -2.86030  -0.00010  -0.03801  -0.03542  -0.07267  -2.93297
   D63        0.28546   0.00013  -0.05306  -0.03326  -0.08659   0.19886
   D64        1.43437  -0.00089  -0.04153  -0.04120  -0.08236   1.35200
   D65       -1.70306  -0.00066  -0.05658  -0.03904  -0.09628  -1.79935
   D66       -3.02619   0.00036  -0.00608   0.00491  -0.00078  -3.02697
   D67        0.11128   0.00013   0.00893   0.00278   0.01298   0.12426
   D68        2.96162   0.00033  -0.00575  -0.01732  -0.02066   2.94096
   D69       -0.17563   0.00058  -0.02157  -0.01505  -0.03517  -0.21081
   D70       -0.69624   0.00027  -0.00948  -0.04917  -0.05583  -0.75207
   D71        0.42461  -0.00024   0.03827   0.02825   0.06481   0.48942
   D72       -1.08608  -0.00013  -0.02544   0.01966  -0.00579  -1.09187
   D73        1.00708   0.00011  -0.02626   0.02392  -0.00234   1.00474
   D74        3.04234   0.00010  -0.02887   0.02381  -0.00505   3.03729
   D75        3.10757  -0.00009  -0.02672   0.02013  -0.00660   3.10097
   D76       -1.08245   0.00015  -0.02755   0.02439  -0.00315  -1.08560
   D77        0.95280   0.00014  -0.03015   0.02428  -0.00586   0.94695
   D78        1.01067   0.00010  -0.03093   0.02147  -0.00948   1.00119
   D79        3.10383   0.00034  -0.03175   0.02572  -0.00603   3.09780
   D80       -1.14410   0.00033  -0.03436   0.02561  -0.00874  -1.15283
   D81        1.54989   0.00007  -0.01702  -0.05532  -0.07228   1.47762
   D82       -1.50588   0.00019  -0.03115  -0.04749  -0.07850  -1.58438
   D83       -0.55303  -0.00007  -0.01627  -0.05862  -0.07489  -0.62792
   D84        2.67438   0.00006  -0.03040  -0.05079  -0.08111   2.59328
   D85       -2.58345  -0.00028  -0.01271  -0.05888  -0.07161  -2.65506
   D86        0.64397  -0.00015  -0.02685  -0.05105  -0.07783   0.56614
   D87       -3.05402   0.00000  -0.01398   0.00279  -0.01089  -3.06490
   D88        0.17598  -0.00003  -0.00673   0.00088  -0.00585   0.17013
   D89        0.01354  -0.00011  -0.00167  -0.00387  -0.00538   0.00816
   D90       -3.03965  -0.00014   0.00557  -0.00578  -0.00034  -3.03999
   D91        3.07211  -0.00009   0.01238  -0.00585   0.00637   3.07848
   D92       -0.10896  -0.00001   0.01307  -0.00124   0.01180  -0.09716
   D93       -0.00252  -0.00001   0.00144   0.00032   0.00161  -0.00091
   D94        3.09959   0.00007   0.00213   0.00493   0.00704   3.10663
   D95       -0.01981   0.00020   0.00132   0.00607   0.00727  -0.01254
   D96        3.02492   0.00032   0.00230   0.00971   0.01165   3.03657
   D97        3.04133   0.00021  -0.00536   0.00776   0.00246   3.04380
   D98       -0.19713   0.00033  -0.00438   0.01141   0.00685  -0.19028
   D99       -0.00994   0.00014  -0.00067   0.00353   0.00293  -0.00701
   D100       3.10310  -0.00003   0.00394   0.00123   0.00529   3.10839
   D101      -3.11194   0.00006  -0.00140  -0.00108  -0.00253  -3.11448
   D102       0.00110  -0.00011   0.00321  -0.00338  -0.00017   0.00093
   D103       0.01805  -0.00021  -0.00038  -0.00584  -0.00618   0.01187
   D104      -3.01420  -0.00035  -0.00128  -0.00918  -0.01030  -3.02449
   D105      -3.09431  -0.00003  -0.00512  -0.00349  -0.00861  -3.10293
   D106       0.15662  -0.00017  -0.00602  -0.00684  -0.01273   0.14390
   D107      -1.04598  -0.00026   0.00420   0.01811   0.02252  -1.02346
   D108      -2.92198  -0.00008   0.00327   0.02297   0.02705  -2.89493
   D109       0.93066  -0.00047   0.00224   0.01700   0.01917   0.94982
   D110       1.97259  -0.00010   0.00528   0.02225   0.02753   2.00012
   D111       0.09660   0.00008   0.00435   0.02711   0.03205   0.12865
   D112      -2.33395  -0.00031   0.00332   0.02114   0.02417  -2.30978
   D113      -1.08359  -0.00014  -0.02477   0.01342  -0.01134  -1.09494
   D114       3.06451   0.00021  -0.02783   0.01697  -0.01072   3.05378
   D115       1.03808   0.00005  -0.02632   0.01728  -0.00918   1.02890
   D116       1.03692  -0.00017  -0.02227   0.01211  -0.01015   1.02677
   D117      -1.09817   0.00018  -0.02533   0.01566  -0.00953  -1.10770
   D118      -3.12459   0.00001  -0.02382   0.01597  -0.00799  -3.13258
   D119       3.11966  -0.00007  -0.02708   0.01344  -0.01363   3.10603
   D120       0.98457   0.00028  -0.03014   0.01699  -0.01301   0.97156
   D121      -1.04185   0.00012  -0.02862   0.01730  -0.01147  -1.05332
   D122       0.22260   0.00005  -0.03710   0.00012  -0.03700   0.18560
   D123      -2.91370   0.00008  -0.03250   0.00314  -0.02937  -2.94307
   D124       2.35481  -0.00027  -0.03334  -0.00379  -0.03730   2.31751
   D125      -0.78148  -0.00024  -0.02874  -0.00076  -0.02967  -0.81115
   D126      -1.89367  -0.00019  -0.03717  -0.00194  -0.03895  -1.93262
   D127       1.25322  -0.00017  -0.03257   0.00108  -0.03133   1.22189
   D128      -3.13549   0.00025   0.00711   0.01218   0.01946  -3.11603
   D129       0.01286  -0.00008   0.01459   0.00195   0.01671   0.02958
   D130       0.00161   0.00022   0.00319   0.00961   0.01300   0.01461
   D131      -3.13323  -0.00011   0.01067  -0.00062   0.01026  -3.12297
   D132       3.13441  -0.00016  -0.00727  -0.00874  -0.01621   3.11821
   D133      -0.01135   0.00000  -0.00747  -0.00670  -0.01419  -0.02554
   D134      -0.00302  -0.00014  -0.00368  -0.00638  -0.01021  -0.01324
   D135       3.13440   0.00002  -0.00388  -0.00434  -0.00819   3.12620
   D136       0.00040  -0.00022  -0.00155  -0.00943  -0.01116  -0.01076
   D137       2.95727  -0.00006  -0.00161  -0.03363  -0.03468   2.92259
   D138       3.13575   0.00008  -0.00848   0.00002  -0.00862   3.12713
   D139      -0.19057   0.00024  -0.00854  -0.02418  -0.03214  -0.22271
   D140       0.00344   0.00000   0.00290   0.00073   0.00368   0.00712
   D141       3.13910   0.00019   0.00187   0.00351   0.00568  -3.13840
   D142      -3.13400  -0.00015   0.00309  -0.00130   0.00167  -3.13233
   D143       0.00167   0.00003   0.00206   0.00148   0.00367   0.00534
   D144      -0.00234   0.00013  -0.00084   0.00520   0.00442   0.00209
   D145      -2.91423   0.00006  -0.00276   0.03368   0.03181  -2.88242
   D146      -3.13788  -0.00005   0.00021   0.00236   0.00238  -3.13549
   D147       0.23342  -0.00012  -0.00171   0.03085   0.02977   0.26319
   D148      -1.10700   0.00043   0.00147   0.00060   0.00251  -1.10449
   D149       0.88517   0.00013  -0.00439  -0.01292  -0.01766   0.86752
   D150       3.03736   0.00030   0.00380   0.00240   0.00633   3.04368
   D151       1.78537   0.00052   0.00319  -0.03070  -0.02727   1.75811
   D152      -2.50564   0.00022  -0.00267  -0.04422  -0.04744  -2.55308
   D153      -0.35346   0.00040   0.00552  -0.02890  -0.02345  -0.37691
   D154      -0.81981  -0.00054  -0.01379  -0.09534  -0.10980  -0.92961
   D155       1.33078   0.00008   0.00412  -0.04559  -0.04219   1.28859
   D156      -2.85426  -0.00031  -0.00742  -0.08389  -0.09143  -2.94568
   D157      -0.70366   0.00031   0.01049  -0.03414  -0.02382  -0.72748
   D158       1.29094  -0.00033  -0.01552  -0.09845  -0.11412   1.17682
   D159      -2.84165   0.00029   0.00238  -0.04870  -0.04651  -2.88816
   D160       1.82346   0.00046   0.00019   0.03392   0.03269   1.85616
   D161      -0.37456  -0.00048  -0.01984  -0.00416  -0.02382  -0.39837
   D162      -1.41299   0.00024   0.02025   0.04716   0.06818  -1.34481
   D163       0.97931  -0.00006   0.03078   0.08330   0.11615   1.09546
         Item               Value     Threshold  Converged?
 Maximum Force            0.004820     0.000450     NO 
 RMS     Force            0.000506     0.000300     NO 
 Maximum Displacement     0.422383     0.001800     NO 
 RMS     Displacement     0.078076     0.001200     NO 
 Predicted change in Energy=-7.056604D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.111471   -2.832424    3.015486
      2          6           0       -2.357642   -3.612100    1.906921
      3          6           0       -1.171595   -2.853458    1.392743
      4          6           0       -0.967296   -2.171735    0.206790
      5          7           0       -0.024047   -2.602459    2.163042
      6          6           0        0.819004   -1.794590    1.451308
      7          7           0        0.268424   -1.505553    0.260529
      8          6           0       -4.612990    0.017268    0.983853
      9          6           0       -5.062628    0.692432   -0.336617
     10          6           0       -4.884833   -0.230805   -1.571826
     11          6           0       -3.434368   -0.537436   -1.918006
     12          8           0       -2.575069    0.498809   -1.895849
     13          8           0       -3.039644   -1.709469   -2.204471
     14          6           0       -1.777752    4.026804    2.673486
     15          6           0       -1.616391    4.366932    1.166985
     16          6           0       -0.600214    3.489913    0.494970
     17          6           0       -0.716049    2.228318   -0.062047
     18          7           0        0.760701    3.809931    0.395479
     19          6           0        1.420598    2.769898   -0.199002
     20          7           0        0.549766    1.786640   -0.481239
     21          6           0        5.494229    0.101991    2.338410
     22          6           0        6.003970   -0.381918    0.957542
     23          6           0        4.892298   -0.465260   -0.056298
     24          6           0        3.590193   -0.006670   -0.000528
     25          7           0        4.996432   -1.079467   -1.313651
     26          6           0        3.788529   -0.994312   -1.957279
     27          7           0        2.910202   -0.346270   -1.179623
     28         30           0        0.839015   -0.133453   -1.202646
     29          1           0       -3.992002   -3.399955    3.336652
     30          1           0       -3.446121   -1.857129    2.651028
     31          1           0       -2.480748   -2.671704    3.899757
     32          1           0       -3.032287   -3.788667    1.064069
     33          1           0       -2.059355   -4.600839    2.281285
     34          1           0       -1.614397   -2.113721   -0.659857
     35          1           0        0.147008   -2.960955    3.093974
     36          1           0        1.776749   -1.456413    1.809697
     37          1           0       -3.553138   -0.259880    0.927765
     38          1           0       -5.195367   -0.891635    1.178756
     39          1           0       -4.751203    0.689574    1.841701
     40          1           0       -6.118018    0.981055   -0.264230
     41          1           0       -4.498309    1.618352   -0.500190
     42          1           0       -5.399643   -1.186528   -1.423409
     43          1           0       -5.337720    0.238159   -2.455440
     44          1           0       -2.145709    3.002559    2.800418
     45          1           0       -2.493905    4.708828    3.145203
     46          1           0       -0.824166    4.108359    3.210002
     47          1           0       -2.578430    4.230328    0.661103
     48          1           0       -1.350728    5.424068    1.045534
     49          1           0       -1.609143    1.652599   -0.259357
     50          1           0        1.180456    4.683602    0.687665
     51          1           0        2.474615    2.768738   -0.422795
     52          1           0        5.086648    1.116862    2.279096
     53          1           0        4.720998   -0.567492    2.733082
     54          1           0        6.318969    0.116363    3.059301
     55          1           0        6.486364   -1.361466    1.064656
     56          1           0        6.781582    0.306016    0.599083
     57          1           0        3.107529    0.537842    0.793360
     58          1           0        5.830454   -1.515020   -1.688684
     59          1           0        3.594210   -1.390715   -2.940948
     60          8           0       -0.433427   -0.346929   -2.636649
     61          1           0       -0.686630   -1.169952   -3.106938
     62          1           0       -1.527762    0.156230   -2.299286
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1698376      0.0986514      0.0862017
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3039.7027066664 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20146 LenP2D=   76039.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002907    0.000830   -0.000587 Ang=  -0.35 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46351016     A.U. after   11 cycles
            NFock= 11  Conv=0.81D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20146 LenP2D=   76039.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000586853   -0.000121251   -0.000481091
      3        6           0.000265287   -0.000304734    0.001071689
      4        6          -0.001205322    0.001219324   -0.001989833
      5        7          -0.000710000   -0.000980150    0.000590504
      6        6          -0.000052165    0.000918079   -0.000074315
      7        7           0.002344436    0.000616883   -0.000066401
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001325132   -0.002535444   -0.000533732
     10        6           0.000025499    0.001813742    0.001552934
     11        6           0.001791589   -0.002787431    0.001693400
     12        8          -0.001880976   -0.000818915   -0.000297474
     13        8          -0.002274520    0.000164280    0.000285119
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000977245   -0.001092460    0.000165567
     16        6          -0.001484084   -0.000087156    0.000151558
     17        6          -0.000819222    0.000231321   -0.001339698
     18        7           0.000487853    0.001464632    0.000626103
     19        6           0.001510049   -0.001047413   -0.000413801
     20        7           0.000368915   -0.000879133    0.001021153
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.001467243    0.001979119    0.000173944
     23        6           0.002089507    0.000409871    0.001373161
     24        6          -0.000796974    0.000206204    0.001544739
     25        7           0.001320204   -0.000617350    0.000467355
     26        6          -0.000005819    0.000972308   -0.000493085
     27        7          -0.001978185   -0.000177067   -0.001493343
     28       30           0.000184302   -0.000358642   -0.002362477
     29        1          -0.000441869    0.000118847    0.000439117
     30        1           0.000156332   -0.000265372    0.000031677
     31        1           0.000143325    0.000063820    0.000307038
     32        1          -0.000521116   -0.000301680   -0.000567102
     33        1           0.000400618   -0.000232169    0.000436260
     34        1           0.000159852   -0.000480793    0.000884207
     35        1           0.000019995   -0.000290738    0.000135926
     36        1           0.000175779   -0.000155034   -0.000030215
     37        1           0.001025547   -0.000126360    0.000705834
     38        1          -0.000462880   -0.000829853   -0.000589843
     39        1           0.000402823    0.000244637   -0.000379373
     40        1          -0.001741063   -0.000883732    0.000508518
     41        1           0.001283334   -0.000043784   -0.000255819
     42        1           0.000410900   -0.000356131    0.000302024
     43        1          -0.000167464    0.001952158   -0.000398537
     44        1          -0.000361775   -0.000365722   -0.000184767
     45        1          -0.000235143    0.000157367    0.000121010
     46        1           0.000221760    0.000864011    0.000096211
     47        1          -0.000417544    0.000250536    0.000116054
     48        1           0.000716757    0.001116457    0.000296812
     49        1           0.000293821   -0.000043865    0.000333364
     50        1          -0.000058866    0.000285109    0.000099052
     51        1           0.000064892    0.000167705   -0.000182434
     52        1          -0.000504671    0.000841475    0.000068796
     53        1          -0.000489197   -0.000207769   -0.000033901
     54        1           0.000045853    0.000407510   -0.000424958
     55        1          -0.000114901   -0.001582116    0.000266986
     56        1           0.000794596    0.000610800   -0.000226009
     57        1          -0.000054369   -0.000520217    0.000605949
     58        1           0.000235153   -0.000414381   -0.000105727
     59        1          -0.000063556   -0.000229462   -0.000042793
     60        8           0.001200862   -0.005268337   -0.001336023
     61        1           0.003540907    0.003445437    0.001343517
     62        1          -0.004015088    0.003677858   -0.000232703
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005268337 RMS     0.001073065

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004410786 RMS     0.000685836
 Search for a local minimum.
 Step number  15 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15
 DE= -9.19D-04 DEPred=-7.06D-04 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 5.94D-01 DXNew= 3.5573D+00 1.7808D+00
 Trust test= 1.30D+00 RLast= 5.94D-01 DXMaxT set to 2.12D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00087   0.00163   0.00208   0.00232   0.00233
     Eigenvalues ---    0.00262   0.00322   0.00421   0.00718   0.00842
     Eigenvalues ---    0.00984   0.01075   0.01206   0.01364   0.01421
     Eigenvalues ---    0.01457   0.01537   0.01599   0.01732   0.01796
     Eigenvalues ---    0.01817   0.01872   0.01898   0.01923   0.01941
     Eigenvalues ---    0.01965   0.02105   0.02153   0.02231   0.02274
     Eigenvalues ---    0.02282   0.02298   0.02349   0.02567   0.03037
     Eigenvalues ---    0.03452   0.03711   0.03844   0.04124   0.04151
     Eigenvalues ---    0.04422   0.04546   0.04789   0.05080   0.05208
     Eigenvalues ---    0.05343   0.05353   0.05360   0.05367   0.05430
     Eigenvalues ---    0.05451   0.05458   0.05507   0.05522   0.05557
     Eigenvalues ---    0.05578   0.06612   0.08228   0.08357   0.09301
     Eigenvalues ---    0.09315   0.09371   0.09538   0.09857   0.11030
     Eigenvalues ---    0.11208   0.12104   0.12346   0.12638   0.12754
     Eigenvalues ---    0.12842   0.12975   0.13478   0.14085   0.14671
     Eigenvalues ---    0.15647   0.15784   0.15907   0.15974   0.15985
     Eigenvalues ---    0.15995   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16005   0.16014   0.16021   0.16032   0.16139
     Eigenvalues ---    0.16193   0.16385   0.16679   0.17968   0.20273
     Eigenvalues ---    0.21494   0.21777   0.22018   0.22329   0.22601
     Eigenvalues ---    0.22779   0.22855   0.23070   0.23444   0.23529
     Eigenvalues ---    0.23709   0.24523   0.24748   0.24800   0.26169
     Eigenvalues ---    0.26649   0.26941   0.27277   0.27499   0.27764
     Eigenvalues ---    0.29393   0.30020   0.31837   0.32164   0.32371
     Eigenvalues ---    0.33816   0.33838   0.33911   0.33918   0.33947
     Eigenvalues ---    0.33967   0.34006   0.34023   0.34047   0.34068
     Eigenvalues ---    0.34118   0.34156   0.34221   0.34260   0.34269
     Eigenvalues ---    0.34285   0.34300   0.34334   0.34357   0.34395
     Eigenvalues ---    0.34477   0.35412   0.35625   0.36197   0.36264
     Eigenvalues ---    0.36341   0.36405   0.36654   0.39128   0.39487
     Eigenvalues ---    0.40213   0.42859   0.43067   0.43144   0.45291
     Eigenvalues ---    0.45487   0.45513   0.45588   0.45640   0.45688
     Eigenvalues ---    0.47177   0.49800   0.50095   0.52525   0.54316
     Eigenvalues ---    0.54491   0.55532   0.59021   0.665891000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-3.32514131D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.78272    0.00000    0.00281    0.00032    0.21414
 Iteration  1 RMS(Cart)=  0.12986826 RMS(Int)=  0.02039568
 Iteration  2 RMS(Cart)=  0.02430550 RMS(Int)=  0.00712615
 Iteration  3 RMS(Cart)=  0.01371239 RMS(Int)=  0.00094827
 Iteration  4 RMS(Cart)=  0.00010173 RMS(Int)=  0.00094464
 New curvilinear step failed, DQL= 1.16D-06 SP=-2.89D-01.
 ITry= 1 IFail=1 DXMaxC= 7.22D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12137504 RMS(Int)=  0.01588056
 Iteration  2 RMS(Cart)=  0.01947034 RMS(Int)=  0.00351218
 Iteration  3 RMS(Cart)=  0.00661632 RMS(Int)=  0.00080344
 Iteration  4 RMS(Cart)=  0.00002609 RMS(Int)=  0.00080296
 New curvilinear step failed, DQL= 2.50D-07 SP=-1.76D-01.
 ITry= 2 IFail=1 DXMaxC= 6.59D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10698227 RMS(Int)=  0.01172030
 Iteration  2 RMS(Cart)=  0.01925997 RMS(Int)=  0.00074020
 Iteration  3 RMS(Cart)=  0.00021573 RMS(Int)=  0.00072441
 New curvilinear step failed, DQL= 2.10D-06 SP=-1.92D-01.
 ITry= 3 IFail=1 DXMaxC= 5.94D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08938370 RMS(Int)=  0.00753557
 Iteration  2 RMS(Cart)=  0.01279799 RMS(Int)=  0.00070298
 Iteration  3 RMS(Cart)=  0.00009226 RMS(Int)=  0.00069977
 New curvilinear step failed, DQL= 8.27D-07 SP=-1.14D-01.
 ITry= 4 IFail=1 DXMaxC= 5.27D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07170017 RMS(Int)=  0.00358543
 Iteration  2 RMS(Cart)=  0.00607497 RMS(Int)=  0.00070915
 Iteration  3 RMS(Cart)=  0.00002669 RMS(Int)=  0.00070891
 New curvilinear step failed, DQL= 2.36D-07 SP=-2.32D-02.
 ITry= 5 IFail=1 DXMaxC= 4.58D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05518480 RMS(Int)=  0.00114355
 Iteration  2 RMS(Cart)=  0.00174318 RMS(Int)=  0.00072985
 New curvilinear step failed, DQL= 3.38D-05 SP=-7.89D-03.
 ITry= 6 IFail=1 DXMaxC= 3.87D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04219492 RMS(Int)=  0.00093128
 Iteration  2 RMS(Cart)=  0.00102423 RMS(Int)=  0.00074562
 New curvilinear step failed, DQL= 1.48D-05 SP=-2.94D-02.
 ITry= 7 IFail=1 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03300139 RMS(Int)=  0.00083091
 Iteration  2 RMS(Cart)=  0.00057365 RMS(Int)=  0.00074512
 New curvilinear step failed, DQL= 8.17D-06 SP=-1.75D-02.
 ITry= 8 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03122389 RMS(Int)=  0.00079435
 Iteration  2 RMS(Cart)=  0.00054068 RMS(Int)=  0.00072159
 New curvilinear step failed, DQL= 4.53D-06 SP=-1.52D-03.
 ITry= 9 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03792841 RMS(Int)=  0.00093341
 Iteration  2 RMS(Cart)=  0.00097640 RMS(Int)=  0.00067124
 Iteration  3 RMS(Cart)=  0.00000147 RMS(Int)=  0.00067124
 Iteration  4 RMS(Cart)=  0.00000185 RMS(Int)=  0.00067124
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00067124
 ITry=10 IFail=0 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 2.12D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73879  -0.00013   0.00000   0.00000   0.00000  -5.73879
    Y1       -5.51550  -0.00028   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47388   0.00011   0.00000   0.00000   0.00000   5.47388
    X8       -8.67313   0.00130   0.00001   0.00000   0.00000  -8.67313
    Y8       -0.03651  -0.00238   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84608   0.00160  -0.00001   0.00000   0.00000   1.84608
   X14       -3.41501  -0.00083   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00053   0.00000   0.00000   0.00000   7.49807
   Z14        5.29474   0.00042   0.00000   0.00000   0.00000   5.29474
   X21       10.43328  -0.00122   0.00000   0.00000   0.00000  10.43328
   Y21        0.31747   0.00192   0.00000   0.00000   0.00000   0.31747
   Z21        4.33662   0.00115   0.00000   0.00000   0.00000   4.33662
    R1        2.93064   0.00058   0.00181  -0.00496   0.00071   2.93135
    R2        2.07059   0.00041   0.00059  -0.00017   0.00095   2.07154
    R3        2.06665  -0.00030  -0.00065   0.00226  -0.00038   2.06627
    R4        2.07490   0.00034   0.00016   0.00096   0.00016   2.07505
    R5        2.83246   0.00082   0.00155  -0.00048   0.00112   2.83359
    R6        2.06726   0.00080   0.00105  -0.00002   0.00105   2.06831
    R7        2.07589   0.00046   0.00049   0.00013   0.00051   2.07639
    R8        2.61368   0.00148   0.00113   0.00050   0.00115   2.61483
    R9        2.65453  -0.00012  -0.00050   0.00049  -0.00058   2.65395
   R10        2.65484   0.00147   0.00164  -0.00029   0.00148   2.65632
   R11        2.04683  -0.00083  -0.00123   0.00160  -0.00107   2.04576
   R12        2.58413   0.00143   0.00125   0.00064   0.00107   2.58520
   R13        1.91265   0.00024   0.00034  -0.00057   0.00028   1.91293
   R14        2.53860   0.00046   0.00082  -0.00176   0.00062   2.53921
   R15        2.03537   0.00010   0.00011   0.00014   0.00012   2.03549
   R16        3.94093   0.00026   0.00006   0.00714   0.00054   3.94148
   R17        2.92856  -0.00242  -0.00264  -0.00257  -0.00263   2.92593
   R18        2.07289   0.00098   0.00146  -0.00091   0.00144   2.07433
   R19        2.07290   0.00085   0.00097   0.00024   0.00107   2.07396
   R20        2.07612  -0.00022  -0.00028  -0.00043  -0.00060   2.07552
   R21        2.93347  -0.00283  -0.00531   0.01258  -0.00377   2.92970
   R22        2.07215   0.00150   0.00197  -0.00094   0.00187   2.07403
   R23        2.07228   0.00064   0.00068   0.00175   0.00086   2.07314
   R24        2.87693  -0.00064   0.00025  -0.00857  -0.00051   2.87642
   R25        2.07049   0.00016   0.00042  -0.00268   0.00015   2.07065
   R26        2.07509   0.00126   0.00176  -0.00312   0.00145   2.07654
   R27        2.54425  -0.00112  -0.00706   0.02241  -0.00478   2.53947
   R28        2.39893  -0.00092   0.00494  -0.01590   0.00469   2.40362
   R29        2.21749  -0.00029   0.06566  -0.21680   0.04265   2.26014
   R30        4.87029   0.00193  -0.19339   0.76295  -0.11600   4.75429
   R31        2.93442  -0.00045  -0.00050  -0.00077  -0.00090   2.93352
   R32        2.07059   0.00045   0.00048   0.00020   0.00043   2.07102
   R33        2.07056   0.00030   0.00039  -0.00015   0.00068   2.07125
   R34        2.07339   0.00030   0.00052  -0.00079   0.00039   2.07378
   R35        2.83672   0.00047  -0.00024   0.00255  -0.00028   2.83643
   R36        2.07017   0.00028   0.00006   0.00108   0.00017   2.07034
   R37        2.07256   0.00122   0.00163  -0.00029   0.00160   2.07416
   R38        2.61528   0.00074   0.00009   0.00249   0.00019   2.61547
   R39        2.64859   0.00134   0.00184  -0.00355   0.00143   2.65001
   R40        2.65443   0.00090   0.00184  -0.00502   0.00116   2.65560
   R41        2.04230  -0.00028   0.00039  -0.00282   0.00011   2.04241
   R42        2.58453   0.00178   0.00094   0.00157   0.00100   2.58554
   R43        1.91308   0.00025   0.00020   0.00000   0.00020   1.91328
   R44        2.53871   0.00085   0.00088  -0.00102   0.00078   2.53949
   R45        2.03621   0.00011  -0.00001   0.00023   0.00001   2.03622
   R46        3.91445   0.00062   0.00341   0.00351   0.00352   3.91797
   R47        2.92804  -0.00172  -0.00234   0.00182  -0.00158   2.92646
   R48        2.06975   0.00097   0.00121  -0.00116   0.00088   2.07063
   R49        2.07169   0.00046   0.00046   0.00022   0.00006   2.07176
   R50        2.07017  -0.00024  -0.00029   0.00007   0.00007   2.07023
   R51        2.84756  -0.00127  -0.00195   0.00092  -0.00220   2.84536
   R52        2.07327   0.00137   0.00174   0.00020   0.00176   2.07504
   R53        2.07563   0.00102   0.00129  -0.00054   0.00124   2.07686
   R54        2.61090   0.00170   0.00094   0.00092   0.00026   2.61115
   R55        2.65170   0.00032   0.00055  -0.00009   0.00104   2.65275
   R56        2.65100   0.00217   0.00258  -0.00408   0.00138   2.65237
   R57        2.03505   0.00024   0.00034  -0.00046   0.00030   2.03535
   R58        2.59143   0.00142   0.00111   0.00122   0.00175   2.59318
   R59        1.91409   0.00040   0.00041  -0.00018   0.00039   1.91448
   R60        2.53263   0.00077   0.00047  -0.00020   0.00030   2.53293
   R61        2.03749   0.00013   0.00022  -0.00035   0.00018   2.03767
   R62        3.93482   0.00025   0.00066   0.00283   0.00039   3.93521
   R63        3.64528  -0.00003   0.00890  -0.04111   0.00461   3.64989
   R64        1.85410  -0.00359   0.00119  -0.01009  -0.00097   1.85313
   R65        2.36371   0.00441  -0.05179   0.23954  -0.02912   2.33459
    A1        1.91744   0.00074   0.00240   0.00048   0.00243   1.91987
    A2        1.93786  -0.00025  -0.00158   0.00271  -0.00113   1.93672
    A3        1.94986  -0.00001  -0.00147   0.00608  -0.00060   1.94926
    A4        1.88987  -0.00021  -0.00003  -0.00268  -0.00058   1.88929
    A5        1.87694  -0.00030   0.00089  -0.00614   0.00008   1.87702
    A6        1.88981   0.00002  -0.00015  -0.00100  -0.00020   1.88961
    A7        1.95561  -0.00093  -0.00261   0.00641  -0.00265   1.95296
    A8        1.90935   0.00033   0.00086   0.00073   0.00121   1.91056
    A9        1.91866   0.00013  -0.00064  -0.00054  -0.00051   1.91815
   A10        1.88114   0.00044   0.00396  -0.00995   0.00314   1.88427
   A11        1.93650   0.00014  -0.00212   0.00408  -0.00150   1.93500
   A12        1.85955  -0.00005   0.00081  -0.00136   0.00059   1.86014
   A13        2.29228   0.00041  -0.00026  -0.00186  -0.00027   2.29202
   A14        2.15167  -0.00044   0.00022   0.00350   0.00025   2.15192
   A15        1.83533   0.00003  -0.00014   0.00008   0.00001   1.83534
   A16        1.90800   0.00002   0.00040  -0.00017   0.00022   1.90822
   A17        2.24494  -0.00060  -0.00219  -0.00053  -0.00205   2.24289
   A18        2.13023   0.00058   0.00160   0.00050   0.00185   2.13207
   A19        1.90053   0.00005   0.00033  -0.00104   0.00016   1.90068
   A20        2.18848  -0.00014  -0.00057   0.00152  -0.00036   2.18812
   A21        2.19418   0.00009   0.00019  -0.00051   0.00021   2.19438
   A22        1.91324   0.00032   0.00030   0.00088   0.00043   1.91368
   A23        2.16580  -0.00020  -0.00029  -0.00198  -0.00045   2.16535
   A24        2.20413  -0.00013  -0.00016   0.00118  -0.00001   2.20412
   A25        1.86751  -0.00041  -0.00086   0.00004  -0.00080   1.86672
   A26        2.12447  -0.00061  -0.00314  -0.00653  -0.00332   2.12114
   A27        2.28015   0.00099   0.00340   0.01076   0.00399   2.28413
   A28        1.92500   0.00108   0.00465  -0.00398   0.00412   1.92911
   A29        1.93729  -0.00087  -0.00296   0.00383  -0.00271   1.93458
   A30        1.94144  -0.00039  -0.00089  -0.00205  -0.00102   1.94041
   A31        1.88884  -0.00005   0.00023  -0.00520  -0.00039   1.88845
   A32        1.89240  -0.00049  -0.00270   0.00495  -0.00207   1.89034
   A33        1.87708   0.00072   0.00162   0.00254   0.00203   1.87911
   A34        1.96672   0.00146   0.00389  -0.00125   0.00434   1.97106
   A35        1.91524  -0.00071  -0.00358   0.00555  -0.00322   1.91202
   A36        1.92372  -0.00056  -0.00126   0.00204  -0.00126   1.92246
   A37        1.89580  -0.00051  -0.00147  -0.00491  -0.00213   1.89367
   A38        1.90133  -0.00060  -0.00208   0.00167  -0.00208   1.89925
   A39        1.85761   0.00089   0.00462  -0.00335   0.00436   1.86197
   A40        1.99308   0.00016  -0.00023  -0.01475  -0.00153   1.99156
   A41        1.93605   0.00009   0.00174  -0.00805   0.00098   1.93702
   A42        1.91671  -0.00089  -0.00341  -0.00907  -0.00444   1.91228
   A43        1.87840  -0.00037   0.00090  -0.00057   0.00079   1.87919
   A44        1.87128   0.00041  -0.00184   0.01686  -0.00018   1.87110
   A45        1.86267   0.00065   0.00299   0.01879   0.00487   1.86754
   A46        2.03680  -0.00262  -0.00048  -0.02052  -0.00345   2.03335
   A47        2.13354   0.00145  -0.00229   0.01905  -0.00083   2.13272
   A48        2.11280   0.00118   0.00276   0.00152   0.00432   2.11712
   A49        1.91694  -0.00001  -0.00891   0.04946  -0.00539   1.91156
   A50        1.74125  -0.00047   0.01374  -0.08053   0.00974   1.75099
   A51        1.93054  -0.00015   0.00013   0.00128   0.00041   1.93095
   A52        1.92757  -0.00003  -0.00095   0.00128  -0.00088   1.92669
   A53        1.94745  -0.00033   0.00002  -0.00373  -0.00021   1.94724
   A54        1.88861   0.00004  -0.00019  -0.00027  -0.00037   1.88825
   A55        1.88042   0.00054   0.00306  -0.00176   0.00297   1.88339
   A56        1.88733  -0.00005  -0.00206   0.00326  -0.00190   1.88543
   A57        1.95702  -0.00062  -0.00312   0.00227  -0.00350   1.95352
   A58        1.90651   0.00016   0.00131   0.00166   0.00164   1.90815
   A59        1.92168  -0.00019  -0.00135  -0.00277  -0.00141   1.92027
   A60        1.89114   0.00043   0.00131   0.00675   0.00214   1.89329
   A61        1.92793   0.00022   0.00068  -0.00495   0.00037   1.92830
   A62        1.85644   0.00005   0.00144  -0.00299   0.00107   1.85751
   A63        2.28645   0.00058   0.00150  -0.00190   0.00128   2.28773
   A64        2.15998  -0.00043  -0.00246   0.00470  -0.00195   2.15803
   A65        1.83469  -0.00015   0.00023  -0.00192   0.00017   1.83487
   A66        1.90850   0.00034  -0.00005   0.00152   0.00000   1.90851
   A67        2.25011  -0.00012   0.00021  -0.00339  -0.00003   2.25008
   A68        2.12081  -0.00020   0.00038   0.00251   0.00074   2.12155
   A69        1.90257  -0.00008  -0.00027   0.00106  -0.00025   1.90233
   A70        2.18850  -0.00012  -0.00032  -0.00036  -0.00031   2.18819
   A71        2.19156   0.00021   0.00061  -0.00041   0.00061   2.19217
   A72        1.91253  -0.00019   0.00012  -0.00100  -0.00001   1.91252
   A73        2.16889   0.00001  -0.00054   0.00109  -0.00041   2.16848
   A74        2.20143   0.00017   0.00035   0.00011   0.00038   2.20181
   A75        1.86639   0.00007  -0.00007   0.00020   0.00004   1.86643
   A76        2.11909   0.00002   0.00462  -0.01195   0.00344   2.12252
   A77        2.29305  -0.00006  -0.00462   0.01531  -0.00319   2.28986
   A78        1.94287   0.00015   0.00051  -0.00167   0.00027   1.94314
   A79        1.94137  -0.00008   0.00070  -0.00141   0.00061   1.94198
   A80        1.92078  -0.00028  -0.00047  -0.00085  -0.00092   1.91985
   A81        1.89957  -0.00011  -0.00116   0.00233  -0.00049   1.89908
   A82        1.87931  -0.00005  -0.00100   0.00349  -0.00073   1.87857
   A83        1.87770   0.00037   0.00138  -0.00171   0.00126   1.87896
   A84        1.95431  -0.00028  -0.00032  -0.00024  -0.00148   1.95284
   A85        1.91397  -0.00019  -0.00106  -0.00363  -0.00114   1.91283
   A86        1.90514   0.00019   0.00141   0.00183   0.00204   1.90718
   A87        1.91844  -0.00013  -0.00135  -0.00375  -0.00142   1.91702
   A88        1.91491   0.00024   0.00032   0.00601   0.00122   1.91612
   A89        1.85436   0.00019   0.00107  -0.00017   0.00092   1.85528
   A90        2.27807   0.00049   0.00057  -0.00062  -0.00080   2.27727
   A91        2.18015  -0.00060  -0.00078   0.00100   0.00058   2.18072
   A92        1.82492   0.00010   0.00020  -0.00074   0.00024   1.82515
   A93        1.92042  -0.00001   0.00001   0.00134   0.00010   1.92052
   A94        2.23952  -0.00029  -0.00089   0.00068  -0.00080   2.23872
   A95        2.12324   0.00030   0.00089  -0.00208   0.00071   2.12394
   A96        1.90499  -0.00005  -0.00016  -0.00055  -0.00032   1.90467
   A97        2.19087   0.00008   0.00042  -0.00027   0.00045   2.19132
   A98        2.18732  -0.00003  -0.00026   0.00080  -0.00013   2.18719
   A99        1.91235   0.00063   0.00077  -0.00013   0.00004   1.91239
   A100       2.17016  -0.00033  -0.00033  -0.00055  -0.00003   2.17013
   A101       2.20067  -0.00030  -0.00043   0.00068  -0.00001   2.20066
   A102       1.86198  -0.00066  -0.00079   0.00036   0.00002   1.86200
   A103       2.05636  -0.00035  -0.00259   0.00083  -0.00315   2.05320
   A104       2.33907   0.00100   0.00872  -0.01898   0.00974   2.34881
   A105       1.90426  -0.00002   0.01223  -0.05422   0.00731   1.91157
   A106       1.76925  -0.00005   0.00257  -0.00029   0.00142   1.77067
   A107       1.84240  -0.00034  -0.00349  -0.00237  -0.00368   1.83872
   A108       1.80265  -0.00056  -0.00945   0.01641  -0.00830   1.79436
   A109       1.84353   0.00008  -0.00569   0.03095  -0.00310   1.84044
   A110       2.28240   0.00081   0.00716  -0.00714   0.00799   2.29040
   A111       2.23876  -0.00122  -0.01900   0.03471  -0.01455   2.22421
   A112       1.90932   0.00104   0.00935   0.02389   0.01558   1.92490
   A113       1.81412   0.00021  -0.01825   0.07061  -0.01344   1.80068
   A114       1.81664   0.00067   0.06582  -0.22624   0.03831   1.85494
   A115       3.00744  -0.00221  -0.04166   0.10643  -0.02977   2.97767
    D1        3.10256   0.00016   0.00069   0.00093   0.00077   3.10333
    D2        1.01748  -0.00002  -0.00317   0.00883  -0.00228   1.01520
    D3       -1.01875  -0.00023  -0.00428   0.01035  -0.00340  -1.02215
    D4        1.01252   0.00011   0.00018   0.00223   0.00063   1.01316
    D5       -1.07256  -0.00007  -0.00368   0.01013  -0.00241  -1.07497
    D6       -3.10878  -0.00028  -0.00479   0.01166  -0.00354  -3.11232
    D7       -1.09909   0.00027   0.00244  -0.00255   0.00209  -1.09700
    D8        3.09901   0.00009  -0.00142   0.00534  -0.00095   3.09806
    D9        1.06279  -0.00012  -0.00253   0.00687  -0.00208   1.06071
   D10       -1.84581  -0.00014   0.06717  -0.25740   0.04131  -1.80450
   D11        1.18619  -0.00017   0.06473  -0.23325   0.04125   1.22744
   D12        0.25575  -0.00001   0.06923  -0.25912   0.04325   0.29899
   D13       -2.99544  -0.00004   0.06679  -0.23498   0.04319  -2.95225
   D14        2.28551   0.00027   0.07135  -0.26435   0.04498   2.33048
   D15       -0.96568   0.00024   0.06891  -0.24020   0.04492  -0.92076
   D16        3.03305  -0.00013  -0.00128   0.01743   0.00045   3.03350
   D17       -0.10308  -0.00012  -0.01245   0.05858  -0.00670  -0.10977
   D18       -0.01368  -0.00008   0.00081  -0.00367   0.00049  -0.01319
   D19        3.13338  -0.00007  -0.01036   0.03748  -0.00666   3.12673
   D20       -3.05121   0.00018   0.00255  -0.02334   0.00021  -3.05099
   D21        0.08810   0.00009   0.00790  -0.03619   0.00431   0.09240
   D22        0.00521   0.00019   0.00064  -0.00474   0.00015   0.00535
   D23       -3.13868   0.00010   0.00600  -0.01759   0.00424  -3.13443
   D24        0.01734  -0.00007  -0.00198   0.01084  -0.00096   0.01638
   D25       -2.98082   0.00002   0.00130  -0.01773  -0.00051  -2.98132
   D26       -3.12929  -0.00008   0.00843  -0.02709   0.00563  -3.12366
   D27        0.15574   0.00001   0.01171  -0.05567   0.00608   0.16182
   D28        0.00556  -0.00023  -0.00193   0.01183  -0.00076   0.00481
   D29       -3.13242  -0.00004   0.00552  -0.01141   0.00444  -3.12798
   D30       -3.13373  -0.00014  -0.00732   0.02473  -0.00487  -3.13860
   D31        0.01147   0.00005   0.00013   0.00149   0.00033   0.01180
   D32       -0.01389   0.00018   0.00238  -0.01382   0.00105  -0.01284
   D33        2.96677  -0.00011  -0.00220   0.01614  -0.00036   2.96642
   D34        3.12400  -0.00002  -0.00527   0.01006  -0.00430   3.11970
   D35       -0.17853  -0.00031  -0.00985   0.04002  -0.00570  -0.18423
   D36        1.76858  -0.00021  -0.04527   0.13966  -0.03102   1.73756
   D37       -2.62049  -0.00086  -0.05053   0.13993  -0.03721  -2.65770
   D38       -0.20544  -0.00012  -0.04236   0.12966  -0.02891  -0.23435
   D39       -1.19187   0.00008  -0.04045   0.10512  -0.02977  -1.22164
   D40        0.70224  -0.00057  -0.04571   0.10538  -0.03596   0.66629
   D41        3.11730   0.00017  -0.03753   0.09511  -0.02766   3.08964
   D42        1.04360   0.00016   0.01741   0.02140   0.01941   1.06300
   D43       -3.12471  -0.00001   0.01557   0.01821   0.01733  -3.10738
   D44       -1.08442   0.00032   0.01832   0.01864   0.01998  -1.06444
   D45       -1.04971   0.00007   0.01602   0.02803   0.01896  -1.03076
   D46        1.06517  -0.00010   0.01418   0.02485   0.01687   1.08204
   D47        3.10546   0.00023   0.01693   0.02528   0.01953   3.12499
   D48       -3.13910   0.00000   0.01651   0.02363   0.01888  -3.12022
   D49       -1.02422  -0.00017   0.01468   0.02045   0.01680  -1.00742
   D50        1.01607   0.00016   0.01743   0.02088   0.01945   1.03552
   D51       -1.16982   0.00015   0.00503   0.07238   0.01223  -1.15759
   D52        0.95628  -0.00014   0.00739   0.05472   0.01290   0.96918
   D53        3.01103   0.00017   0.00999   0.06733   0.01673   3.02777
   D54        2.98745   0.00045   0.00808   0.06961   0.01496   3.00241
   D55       -1.16964   0.00016   0.01044   0.05195   0.01563  -1.15401
   D56        0.88511   0.00046   0.01304   0.06455   0.01947   0.90458
   D57        0.97080   0.00000   0.00453   0.07534   0.01206   0.98286
   D58        3.09690  -0.00030   0.00689   0.05768   0.01273   3.10963
   D59       -1.13153   0.00001   0.00948   0.07028   0.01656  -1.11497
   D60       -0.77549  -0.00029  -0.00234  -0.23200  -0.02538  -0.80087
   D61        2.35635   0.00032   0.00340  -0.22659  -0.01907   2.33729
   D62       -2.93297  -0.00025  -0.00511  -0.21116  -0.02620  -2.95917
   D63        0.19886   0.00037   0.00063  -0.20575  -0.01988   0.17898
   D64        1.35200  -0.00102  -0.00809  -0.24087  -0.03213   1.31987
   D65       -1.79935  -0.00041  -0.00235  -0.23547  -0.02581  -1.82516
   D66       -3.02697   0.00075  -0.00629   0.01270  -0.00408  -3.03105
   D67        0.12426   0.00014  -0.01201   0.00726  -0.01031   0.11394
   D68        2.94096   0.00031   0.02051  -0.08376   0.01330   2.95426
   D69       -0.21081   0.00093   0.02653  -0.07824   0.01988  -0.19093
   D70       -0.75207   0.00047   0.05348  -0.12962   0.03792  -0.71415
   D71        0.48942  -0.00035  -0.03985   0.20124  -0.02222   0.46720
   D72       -1.09187  -0.00020   0.02547  -0.01507   0.02382  -1.06805
   D73        1.00474   0.00006   0.02599  -0.00403   0.02538   1.03012
   D74        3.03729   0.00010   0.02772  -0.00827   0.02683   3.06412
   D75        3.10097  -0.00013   0.02624  -0.01639   0.02459   3.12556
   D76       -1.08560   0.00012   0.02676  -0.00536   0.02614  -1.05946
   D77        0.94695   0.00017   0.02848  -0.00959   0.02759   0.97453
   D78        1.00119   0.00017   0.02945  -0.01890   0.02772   1.02891
   D79        3.09780   0.00042   0.02998  -0.00786   0.02927   3.12708
   D80       -1.15283   0.00047   0.03170  -0.01209   0.03072  -1.12212
   D81        1.47762   0.00022   0.04199  -0.16536   0.02540   1.50301
   D82       -1.58438   0.00034   0.05274  -0.18225   0.03453  -1.54984
   D83       -0.62792   0.00011   0.04144  -0.17337   0.02411  -0.60381
   D84        2.59328   0.00023   0.05219  -0.19026   0.03324   2.62652
   D85       -2.65506  -0.00031   0.03856  -0.17095   0.02137  -2.63369
   D86        0.56614  -0.00019   0.04930  -0.18784   0.03050   0.59664
   D87       -3.06490   0.00030   0.01131  -0.00572   0.01081  -3.05409
   D88        0.17013   0.00001   0.00288  -0.01400   0.00149   0.17162
   D89        0.00816   0.00018   0.00188   0.00907   0.00285   0.01100
   D90       -3.03999  -0.00012  -0.00655   0.00078  -0.00647  -3.04647
   D91        3.07848  -0.00020  -0.00947   0.00939  -0.00869   3.06979
   D92       -0.09716  -0.00014  -0.00883   0.01815  -0.00711  -0.10427
   D93       -0.00091  -0.00014  -0.00122  -0.00373  -0.00163  -0.00254
   D94        3.10663  -0.00008  -0.00057   0.00503  -0.00005   3.10658
   D95       -0.01254  -0.00016  -0.00187  -0.01120  -0.00305  -0.01560
   D96        3.03657   0.00011  -0.00288   0.02502  -0.00045   3.03612
   D97        3.04380   0.00011   0.00581  -0.00402   0.00541   3.04920
   D98       -0.19028   0.00038   0.00480   0.03220   0.00801  -0.18227
   D99       -0.00701   0.00004   0.00008  -0.00320  -0.00023  -0.00724
   D100       3.10839  -0.00010  -0.00203   0.00446  -0.00154   3.10685
   D101      -3.11448   0.00000  -0.00054  -0.01198  -0.00180  -3.11627
   D102       0.00093  -0.00015  -0.00265  -0.00432  -0.00310  -0.00218
   D103       0.01187   0.00007   0.00108   0.00872   0.00199   0.01385
   D104      -3.02449  -0.00025   0.00148  -0.03034  -0.00148  -3.02598
   D105      -3.10293   0.00022   0.00326   0.00086   0.00334  -3.09959
   D106       0.14390  -0.00010   0.00366  -0.03819  -0.00013   0.14377
   D107      -1.02346  -0.00028  -0.03871   0.05530  -0.03354  -1.05699
   D108      -2.89493   0.00003  -0.04141   0.06770  -0.03405  -2.92898
   D109       0.94982  -0.00064  -0.04026   0.04344  -0.03603   0.91380
   D110       2.00012   0.00007  -0.03952   0.10001  -0.02988   1.97024
   D111       0.12865   0.00038  -0.04221   0.11241  -0.03039   0.09825
   D112      -2.30978  -0.00029  -0.04106   0.08815  -0.03237  -2.34216
   D113      -1.09494  -0.00018   0.01578  -0.03495   0.01193  -1.08300
   D114       3.05378   0.00030   0.01844  -0.02746   0.01553   3.06932
   D115       1.02890   0.00006   0.01695  -0.02626   0.01391   1.04281
   D116       1.02677  -0.00028   0.01514  -0.03411   0.01192   1.03868
   D117      -1.10770   0.00021   0.01780  -0.02662   0.01551  -1.09218
   D118      -3.13258  -0.00003   0.01631  -0.02542   0.01389  -3.11869
   D119       3.10603  -0.00004   0.01701  -0.03769   0.01328   3.11930
   D120       0.97156   0.00045   0.01967  -0.03020   0.01687   0.98844
   D121      -1.05332   0.00021   0.01818  -0.02900   0.01525  -1.03807
   D122       0.18560   0.00014  -0.01616  -0.09139  -0.02514   0.16045
   D123      -2.94307   0.00036  -0.02237  -0.04850  -0.02710  -2.97017
   D124       2.31751  -0.00038  -0.01866  -0.09883  -0.02860   2.28892
   D125      -0.81115  -0.00015  -0.02487  -0.05594  -0.03055  -0.84170
   D126      -1.93262  -0.00008  -0.01796  -0.09771  -0.02759  -1.96021
   D127       1.22189   0.00014  -0.02418  -0.05481  -0.02954   1.19235
   D128      -3.11603  -0.00011  -0.00951   0.01844  -0.00736  -3.12340
   D129       0.02958  -0.00016  -0.01102   0.03573  -0.00720   0.02238
   D130       0.01461  -0.00030  -0.00424  -0.01789  -0.00571   0.00890
   D131      -3.12297  -0.00036  -0.00575  -0.00060  -0.00554  -3.12851
   D132       3.11821   0.00009   0.00910  -0.02074   0.00681   3.12502
   D133      -0.02554   0.00008   0.00959  -0.03067   0.00653  -0.01901
   D134      -0.01324   0.00027   0.00422   0.01295   0.00529  -0.00795
   D135       3.12620   0.00025   0.00472   0.00301   0.00501   3.13121
   D136      -0.01076   0.00023   0.00273   0.01648   0.00409  -0.00667
   D137       2.92259   0.00033   0.03845  -0.05674   0.03355   2.95614
   D138       3.12713   0.00028   0.00413   0.00055   0.00393   3.13106
   D139      -0.22271   0.00038   0.03985  -0.07268   0.03339  -0.18931
   D140       0.00712  -0.00013  -0.00272  -0.00318  -0.00297   0.00415
   D141      -3.13840   0.00003  -0.00154  -0.00201  -0.00137  -3.13977
   D142      -3.13233  -0.00012  -0.00321   0.00673  -0.00270  -3.13502
   D143       0.00534   0.00004  -0.00203   0.00791  -0.00109   0.00425
   D144       0.00209  -0.00005   0.00003  -0.00792  -0.00063   0.00146
   D145      -2.88242   0.00013  -0.04356   0.07825  -0.03471  -2.91713
   D146      -3.13549  -0.00022  -0.00117  -0.00911  -0.00227  -3.13777
   D147       0.26319  -0.00004  -0.04476   0.07706  -0.03635   0.22683
   D148      -1.10449   0.00067   0.00904   0.05011   0.01427  -1.09022
   D149       0.86752   0.00045   0.01994  -0.00309   0.01996   0.88747
   D150       3.04368   0.00061   0.00558   0.05968   0.01198   3.05567
   D151       1.75811   0.00047   0.05644  -0.04388   0.05178   1.80989
   D152      -2.55308   0.00025   0.06733  -0.09708   0.05747  -2.49561
   D153      -0.37691   0.00041   0.05298  -0.03432   0.04950  -0.32741
   D154      -0.92961  -0.00055   0.09215  -0.30483   0.06259  -0.86702
   D155       1.28859  -0.00015   0.05720  -0.12278   0.04499   1.33359
   D156      -2.94568  -0.00041   0.08241  -0.25627   0.05734  -2.88835
   D157      -0.72748  -0.00001   0.04747  -0.07423   0.03974  -0.68774
   D158       1.17682  -0.00034   0.09819  -0.31401   0.06720   1.24402
   D159      -2.88816   0.00006   0.06325  -0.13197   0.04961  -2.83855
   D160       1.85616  -0.00005  -0.00931   0.06226  -0.00681   1.84934
   D161      -0.39837  -0.00081   0.01103  -0.09547  -0.00163  -0.40001
   D162      -1.34481   0.00051  -0.05551   0.22318  -0.03531  -1.38012
   D163       1.09546  -0.00010  -0.08694   0.34776  -0.05348   1.04198
         Item               Value     Threshold  Converged?
 Maximum Force            0.004412     0.000450     NO 
 RMS     Force            0.000660     0.000300     NO 
 Maximum Displacement     0.212070     0.001800     NO 
 RMS     Displacement     0.037767     0.001200     NO 
 Predicted change in Energy=-4.683139D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.112723   -2.835254    3.000384
      2          6           0       -2.368768   -3.631468    1.896389
      3          6           0       -1.176499   -2.885614    1.376192
      4          6           0       -0.982245   -2.177113    0.203610
      5          7           0       -0.007590   -2.680439    2.127134
      6          6           0        0.838455   -1.872299    1.418174
      7          7           0        0.269990   -1.539985    0.246880
      8          6           0       -4.611443    0.025184    0.981829
      9          6           0       -5.068813    0.713066   -0.327743
     10          6           0       -4.891942   -0.187848   -1.576980
     11          6           0       -3.441447   -0.493251   -1.922937
     12          8           0       -2.589676    0.546043   -1.907543
     13          8           0       -3.045823   -1.667728   -2.209157
     14          6           0       -1.770760    4.023785    2.688149
     15          6           0       -1.610783    4.362864    1.181755
     16          6           0       -0.596091    3.481525    0.513494
     17          6           0       -0.718423    2.229557   -0.063736
     18          7           0        0.772357    3.781403    0.450693
     19          6           0        1.430269    2.737772   -0.140898
     20          7           0        0.550949    1.771598   -0.455885
     21          6           0        5.496321    0.091639    2.333336
     22          6           0        6.011152   -0.356424    0.943230
     23          6           0        4.897755   -0.442405   -0.066760
     24          6           0        3.580346   -0.033434    0.013498
     25          7           0        5.016010   -1.003425   -1.348107
     26          6           0        3.802509   -0.930599   -1.984652
     27          7           0        2.906753   -0.344607   -1.177917
     28         30           0        0.834091   -0.144074   -1.196565
     29          1           0       -3.998817   -3.390008    3.330182
     30          1           0       -3.438306   -1.860282    2.627553
     31          1           0       -2.477426   -2.672317    3.881071
     32          1           0       -3.047127   -3.811394    1.056516
     33          1           0       -2.076078   -4.618626    2.280020
     34          1           0       -1.645057   -2.087865   -0.647666
     35          1           0        0.176388   -3.070151    3.043097
     36          1           0        1.812613   -1.568358    1.762928
     37          1           0       -3.544787   -0.228925    0.930967
     38          1           0       -5.176286   -0.899731    1.154974
     39          1           0       -4.769233    0.679495    1.849746
     40          1           0       -6.127334    0.991340   -0.246126
     41          1           0       -4.509285    1.644205   -0.480853
     42          1           0       -5.411492   -1.143921   -1.447999
     43          1           0       -5.338047    0.304770   -2.452086
     44          1           0       -2.117168    2.992067    2.817141
     45          1           0       -2.504249    4.691749    3.154150
     46          1           0       -0.821878    4.131280    3.228838
     47          1           0       -2.573369    4.229578    0.675835
     48          1           0       -1.340413    5.419774    1.061080
     49          1           0       -1.615354    1.668658   -0.285161
     50          1           0        1.198290    4.644453    0.765026
     51          1           0        2.489052    2.723421   -0.340460
     52          1           0        5.057471    1.094776    2.291553
     53          1           0        4.746303   -0.606322    2.723532
     54          1           0        6.325875    0.121817    3.048243
     55          1           0        6.510043   -1.330600    1.031710
     56          1           0        6.776136    0.351322    0.594292
     57          1           0        3.083151    0.457991    0.832861
     58          1           0        5.861691   -1.397612   -1.742831
     59          1           0        3.616706   -1.292793   -2.983151
     60          8           0       -0.450830   -0.338366   -2.625441
     61          1           0       -0.733096   -1.168530   -3.064530
     62          1           0       -1.521521    0.193477   -2.313981
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1699011      0.0984847      0.0860109
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3038.4051068871 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20146 LenP2D=   75998.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.004675   -0.000505    0.000258 Ang=  -0.54 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46359750     A.U. after   11 cycles
            NFock= 11  Conv=0.47D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20146 LenP2D=   75998.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000407560   -0.000169152   -0.000357648
      3        6           0.000214170   -0.000243213    0.000402799
      4        6          -0.000791023    0.000824777   -0.001175134
      5        7          -0.000474898   -0.000615414    0.000417930
      6        6          -0.000053780    0.000567274   -0.000034450
      7        7           0.001639295    0.000348289    0.000219376
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000827557   -0.001493448   -0.000127873
     10        6          -0.000154863    0.001039000    0.000775127
     11        6           0.001217189   -0.003376125    0.000582759
     12        8           0.001362509   -0.001316244   -0.001291474
     13        8          -0.002154801    0.001509409    0.000957290
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000639762   -0.000601411    0.000027725
     16        6          -0.000940747   -0.000032216   -0.000169160
     17        6          -0.000377956    0.000106603   -0.000673014
     18        7           0.000318356    0.000897923    0.000427463
     19        6           0.000948915   -0.000725319   -0.000197708
     20        7           0.000217342   -0.000538785    0.000553464
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000912148    0.001163609    0.000295800
     23        6           0.001409149    0.000052753    0.000569284
     24        6          -0.000653283    0.000253554    0.001093430
     25        7           0.000709453   -0.000109422    0.000289274
     26        6           0.000332933    0.000750307    0.000110605
     27        7          -0.001652619   -0.000365345   -0.001275742
     28       30           0.000087409   -0.000189510   -0.001757161
     29        1          -0.000140710    0.000140397    0.000207466
     30        1           0.000107048   -0.000154883    0.000002889
     31        1           0.000146956    0.000041894    0.000182341
     32        1          -0.000249591   -0.000086483   -0.000285136
     33        1           0.000272139   -0.000131177    0.000266925
     34        1          -0.000045166   -0.000274789    0.000433131
     35        1           0.000031345   -0.000198004    0.000067633
     36        1           0.000072407   -0.000172457   -0.000037466
     37        1           0.000556867   -0.000072039    0.000426948
     38        1          -0.000230688   -0.000523247   -0.000327087
     39        1           0.000267593    0.000256780   -0.000168782
     40        1          -0.000997402   -0.000575502    0.000354215
     41        1           0.000721716   -0.000009090   -0.000117977
     42        1           0.000258769   -0.000190747    0.000193218
     43        1          -0.000029923    0.001258558   -0.000104561
     44        1          -0.000204944   -0.000201090   -0.000128434
     45        1          -0.000092874    0.000054488    0.000075065
     46        1           0.000132186    0.000500815    0.000030029
     47        1          -0.000184365    0.000106617    0.000101198
     48        1           0.000434629    0.000653799    0.000191862
     49        1           0.000174427    0.000022858    0.000119904
     50        1          -0.000049231    0.000181026    0.000043915
     51        1           0.000023650    0.000091608   -0.000096576
     52        1          -0.000382699    0.000601778    0.000067264
     53        1          -0.000387067   -0.000218939   -0.000008795
     54        1          -0.000117777    0.000263781   -0.000302360
     55        1          -0.000067307   -0.000987417    0.000228729
     56        1           0.000399064    0.000358208   -0.000087267
     57        1           0.000042258   -0.000307687    0.000330612
     58        1           0.000138675   -0.000232212   -0.000087361
     59        1          -0.000020929   -0.000157698   -0.000023043
     60        8           0.000259985   -0.003468228   -0.000638970
     61        1           0.003288029    0.002246648    0.000469945
     62        1          -0.004795605    0.003258264    0.000912764
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004795605 RMS     0.000840087

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003009524 RMS     0.000494779
 Search for a local minimum.
 Step number  16 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16
 DE= -8.73D-05 DEPred=-4.68D-05 R= 1.86D+00
 TightC=F SS=  1.41D+00  RLast= 3.32D-01 DXNew= 3.5573D+00 9.9689D-01
 Trust test= 1.86D+00 RLast= 3.32D-01 DXMaxT set to 2.12D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00085   0.00163   0.00193   0.00229   0.00234
     Eigenvalues ---    0.00244   0.00335   0.00413   0.00718   0.00846
     Eigenvalues ---    0.00986   0.01077   0.01198   0.01323   0.01414
     Eigenvalues ---    0.01446   0.01533   0.01569   0.01736   0.01790
     Eigenvalues ---    0.01807   0.01860   0.01900   0.01913   0.01936
     Eigenvalues ---    0.01955   0.02097   0.02153   0.02190   0.02250
     Eigenvalues ---    0.02278   0.02291   0.02318   0.02487   0.03021
     Eigenvalues ---    0.03449   0.03733   0.03867   0.04131   0.04175
     Eigenvalues ---    0.04457   0.04604   0.04721   0.04932   0.05225
     Eigenvalues ---    0.05345   0.05355   0.05361   0.05374   0.05398
     Eigenvalues ---    0.05444   0.05467   0.05499   0.05512   0.05544
     Eigenvalues ---    0.05557   0.06685   0.08185   0.08382   0.09279
     Eigenvalues ---    0.09299   0.09343   0.09525   0.09968   0.10940
     Eigenvalues ---    0.11284   0.12196   0.12382   0.12617   0.12806
     Eigenvalues ---    0.12938   0.13176   0.13597   0.14180   0.15253
     Eigenvalues ---    0.15548   0.15719   0.15938   0.15958   0.15975
     Eigenvalues ---    0.15986   0.15996   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16004   0.16009   0.16026   0.16039   0.16098
     Eigenvalues ---    0.16188   0.16505   0.16700   0.17927   0.20227
     Eigenvalues ---    0.21430   0.21780   0.22049   0.22231   0.22638
     Eigenvalues ---    0.22781   0.22905   0.23077   0.23409   0.23519
     Eigenvalues ---    0.23675   0.24411   0.24728   0.24827   0.25799
     Eigenvalues ---    0.26273   0.27012   0.27413   0.27669   0.27737
     Eigenvalues ---    0.29387   0.30338   0.31811   0.32084   0.32595
     Eigenvalues ---    0.33786   0.33838   0.33907   0.33919   0.33942
     Eigenvalues ---    0.33968   0.34006   0.34020   0.34048   0.34050
     Eigenvalues ---    0.34117   0.34161   0.34201   0.34229   0.34271
     Eigenvalues ---    0.34289   0.34308   0.34344   0.34362   0.34392
     Eigenvalues ---    0.34428   0.34960   0.35616   0.36005   0.36207
     Eigenvalues ---    0.36348   0.36404   0.36463   0.39142   0.39590
     Eigenvalues ---    0.39922   0.42854   0.42908   0.43135   0.44917
     Eigenvalues ---    0.45302   0.45489   0.45520   0.45589   0.45643
     Eigenvalues ---    0.45722   0.49695   0.50087   0.50181   0.54167
     Eigenvalues ---    0.54492   0.55354   0.58275   0.687691000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-3.08935802D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.05286    0.75952    0.00000    0.00000    0.18762
 Iteration  1 RMS(Cart)=  0.13751397 RMS(Int)=  0.05117225
 Iteration  2 RMS(Cart)=  0.12217747 RMS(Int)=  0.02655248
 Iteration  3 RMS(Cart)=  0.02597034 RMS(Int)=  0.01403822
 Iteration  4 RMS(Cart)=  0.02168147 RMS(Int)=  0.00369333
 Iteration  5 RMS(Cart)=  0.00506819 RMS(Int)=  0.00256438
 Iteration  6 RMS(Cart)=  0.00003634 RMS(Int)=  0.00256432
 Iteration  7 RMS(Cart)=  0.00000029 RMS(Int)=  0.00256432
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73879   0.00009   0.00000   0.00000   0.00000  -5.73879
    Y1       -5.51550  -0.00020   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47388  -0.00013   0.00000   0.00000   0.00000   5.47388
    X8       -8.67313   0.00094   0.00001   0.00000   0.00000  -8.67313
    Y8       -0.03651  -0.00143   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84608   0.00126   0.00000   0.00000   0.00000   1.84608
   X14       -3.41501  -0.00037   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00022   0.00000   0.00000   0.00000   7.49807
   Z14        5.29474   0.00000   0.00000   0.00000   0.00000   5.29474
   X21       10.43328  -0.00126   0.00000   0.00000   0.00000  10.43328
   Y21        0.31747   0.00122   0.00000   0.00000   0.00000   0.31747
   Z21        4.33662   0.00083   0.00000   0.00000   0.00000   4.33662
    R1        2.93135   0.00048   0.00084  -0.00458   0.00110   2.93245
    R2        2.07154   0.00010  -0.00050   0.00243  -0.00027   2.07127
    R3        2.06627  -0.00017  -0.00023   0.00235   0.00179   2.06806
    R4        2.07505   0.00024   0.00002   0.00189   0.00181   2.07686
    R5        2.83359   0.00042   0.00024   0.00178   0.00426   2.83785
    R6        2.06831   0.00039  -0.00026   0.00266   0.00240   2.07071
    R7        2.07639   0.00028  -0.00008   0.00205   0.00197   2.07836
    R8        2.61483   0.00085  -0.00024   0.00390   0.00505   2.61988
    R9        2.65395  -0.00009   0.00035  -0.00086  -0.00030   2.65365
   R10        2.65632   0.00099  -0.00015   0.00462   0.00562   2.66195
   R11        2.04576  -0.00034   0.00001  -0.00040  -0.00039   2.04537
   R12        2.58520   0.00081  -0.00016   0.00422   0.00475   2.58995
   R13        1.91293   0.00015   0.00000  -0.00005  -0.00005   1.91289
   R14        2.53921   0.00025   0.00012  -0.00139  -0.00102   2.53819
   R15        2.03549   0.00000  -0.00002   0.00017   0.00015   2.03564
   R16        3.94148   0.00019  -0.00014   0.01642   0.01822   3.95970
   R17        2.92593  -0.00172   0.00002  -0.01181  -0.01212   2.91381
   R18        2.07433   0.00053  -0.00031   0.00358  -0.00101   2.07332
   R19        2.07396   0.00052  -0.00017   0.00331   0.00514   2.07910
   R20        2.07552  -0.00003   0.00038  -0.00253   0.00035   2.07587
   R21        2.92970  -0.00157  -0.00061   0.00391   0.00124   2.93094
   R22        2.07403   0.00086  -0.00023   0.00406   0.00384   2.07786
   R23        2.07314   0.00036  -0.00048   0.00518   0.00471   2.07785
   R24        2.87642  -0.00015   0.00128  -0.01523  -0.01835   2.85807
   R25        2.07065   0.00007   0.00036  -0.00362  -0.00326   2.06739
   R26        2.07654   0.00068   0.00012   0.00030   0.00042   2.07697
   R27        2.53947  -0.00036  -0.00047   0.02448   0.02372   2.56320
   R28        2.40362  -0.00214  -0.00141  -0.01869  -0.02170   2.38193
   R29        2.26014  -0.00263   0.00501  -0.30149  -0.29612   1.96402
   R30        4.75429   0.00167  -0.02908   0.98136   0.94671   5.70101
   R31        2.93352  -0.00008   0.00082  -0.00349   0.00026   2.93378
   R32        2.07102   0.00024  -0.00007   0.00141   0.00108   2.07210
   R33        2.07125   0.00013  -0.00027   0.00157   0.00024   2.07149
   R34        2.07378   0.00018   0.00000   0.00002  -0.00023   2.07355
   R35        2.83643   0.00043   0.00023   0.00284   0.00415   2.84059
   R36        2.07034   0.00010  -0.00022   0.00236   0.00214   2.07248
   R37        2.07416   0.00072  -0.00021   0.00402   0.00381   2.07797
   R38        2.61547   0.00046  -0.00024   0.00437   0.00417   2.61964
   R39        2.65001   0.00083   0.00026  -0.00129  -0.00078   2.64924
   R40        2.65560   0.00054   0.00024  -0.00428  -0.00352   2.65208
   R41        2.04241  -0.00018   0.00019  -0.00448  -0.00429   2.03812
   R42        2.58554   0.00111  -0.00010   0.00559   0.00603   2.59157
   R43        1.91328   0.00015  -0.00001   0.00055   0.00054   1.91382
   R44        2.53949   0.00049  -0.00006   0.00003   0.00008   2.53957
   R45        2.03622   0.00004  -0.00001   0.00067   0.00066   2.03688
   R46        3.91797   0.00037  -0.00177   0.01210   0.01089   3.92886
   R47        2.92646  -0.00124  -0.00102  -0.00082  -0.00308   2.92338
   R48        2.07063   0.00071   0.00042   0.00017  -0.00025   2.07037
   R49        2.07176   0.00040   0.00030   0.00068   0.00053   2.07229
   R50        2.07023  -0.00028  -0.00035   0.00001   0.00168   2.07191
   R51        2.84536  -0.00058   0.00081  -0.00538  -0.00658   2.83878
   R52        2.07504   0.00085  -0.00017   0.00498   0.00481   2.07984
   R53        2.07686   0.00054  -0.00025   0.00311   0.00286   2.07972
   R54        2.61115   0.00130   0.00053   0.00268   0.00151   2.61267
   R55        2.65275  -0.00006  -0.00063   0.00228   0.00161   2.65436
   R56        2.65237   0.00158   0.00107  -0.00259  -0.00350   2.64887
   R57        2.03535   0.00011  -0.00004   0.00043   0.00039   2.03574
   R58        2.59318   0.00069  -0.00093   0.00698   0.00632   2.59950
   R59        1.91448   0.00024  -0.00005   0.00079   0.00074   1.91521
   R60        2.53293   0.00044   0.00007   0.00054   0.00082   2.53374
   R61        2.03767   0.00007   0.00002  -0.00007  -0.00005   2.03762
   R62        3.93521   0.00012   0.00002   0.00861   0.00714   3.94236
   R63        3.64989  -0.00011   0.00350  -0.05936  -0.05736   3.59253
   R64        1.85313  -0.00241   0.00093  -0.02555  -0.02073   1.83240
   R65        2.33459   0.00301  -0.01159   0.30711   0.29571   2.63030
    A1        1.91987   0.00043  -0.00062   0.00852   0.00753   1.92740
    A2        1.93672  -0.00017   0.00008  -0.00019  -0.00148   1.93524
    A3        1.94926  -0.00006  -0.00080   0.00830   0.00595   1.95521
    A4        1.88929  -0.00010   0.00072  -0.00590  -0.00349   1.88579
    A5        1.87702  -0.00014   0.00064  -0.00940  -0.00729   1.86974
    A6        1.88961   0.00004   0.00004  -0.00218  -0.00184   1.88777
    A7        1.95296  -0.00073   0.00062   0.00195   0.00600   1.95896
    A8        1.91056   0.00027  -0.00035   0.00452   0.00298   1.91354
    A9        1.91815   0.00010  -0.00026  -0.00099  -0.00219   1.91596
   A10        1.88427   0.00029   0.00014  -0.00785  -0.00859   1.87568
   A11        1.93500   0.00013  -0.00060   0.00372   0.00220   1.93719
   A12        1.86014  -0.00002   0.00041  -0.00160  -0.00080   1.85934
   A13        2.29202   0.00039   0.00066  -0.00177  -0.00114   2.29087
   A14        2.15192  -0.00050  -0.00074   0.00371   0.00342   2.15534
   A15        1.83534   0.00011  -0.00005   0.00026  -0.00047   1.83487
   A16        1.90822  -0.00011  -0.00003   0.00056   0.00105   1.90927
   A17        2.24289  -0.00034   0.00042  -0.00667  -0.00697   2.23592
   A18        2.13207   0.00045  -0.00058   0.00618   0.00490   2.13697
   A19        1.90068   0.00002   0.00010  -0.00155  -0.00106   1.89963
   A20        2.18812  -0.00007  -0.00012   0.00147   0.00111   2.18923
   A21        2.19438   0.00005  -0.00002   0.00011  -0.00015   2.19423
   A22        1.91368   0.00018  -0.00026   0.00339   0.00357   1.91725
   A23        2.16535  -0.00015   0.00032  -0.00501  -0.00490   2.16045
   A24        2.20412  -0.00004  -0.00014   0.00171   0.00137   2.20549
   A25        1.86672  -0.00020   0.00025  -0.00277  -0.00321   1.86351
   A26        2.12114  -0.00069   0.00168  -0.01867  -0.01683   2.10432
   A27        2.28413   0.00086  -0.00247   0.02622   0.02378   2.30791
   A28        1.92911   0.00063  -0.00104   0.00877   0.01021   1.93933
   A29        1.93458  -0.00043   0.00049  -0.00416  -0.00465   1.92993
   A30        1.94041  -0.00029   0.00048  -0.00616  -0.00694   1.93348
   A31        1.88845  -0.00007   0.00086  -0.00913  -0.00675   1.88169
   A32        1.89034  -0.00029  -0.00025   0.00173   0.00267   1.89301
   A33        1.87911   0.00044  -0.00053   0.00895   0.00546   1.88457
   A34        1.97106   0.00087  -0.00171   0.01113   0.00427   1.97533
   A35        1.91202  -0.00047  -0.00030  -0.00158   0.00252   1.91454
   A36        1.92246  -0.00034  -0.00032   0.00112  -0.00023   1.92223
   A37        1.89367  -0.00027   0.00192  -0.01418  -0.01098   1.88269
   A38        1.89925  -0.00034   0.00061  -0.00378  -0.00176   1.89749
   A39        1.86197   0.00052  -0.00006   0.00687   0.00613   1.86810
   A40        1.99156   0.00026   0.00243  -0.02252  -0.03355   1.95801
   A41        1.93702  -0.00001   0.00104  -0.00738  -0.00202   1.93500
   A42        1.91228  -0.00064   0.00226  -0.02667  -0.02169   1.89059
   A43        1.87919  -0.00026  -0.00075   0.00212   0.00376   1.88295
   A44        1.87110   0.00022  -0.00195   0.01980   0.02295   1.89405
   A45        1.86754   0.00046  -0.00360   0.04013   0.03472   1.90227
   A46        2.03335  -0.00156   0.00279  -0.04270  -0.04035   1.99300
   A47        2.13272   0.00108  -0.00039   0.03370   0.03512   2.16784
   A48        2.11712   0.00048  -0.00248   0.00903   0.00523   2.12235
   A49        1.91156   0.00052  -0.00209   0.07156   0.07064   1.98220
   A50        1.75099  -0.00036   0.00174  -0.10913  -0.12050   1.63049
   A51        1.93095  -0.00012  -0.00026   0.00257   0.00152   1.93247
   A52        1.92669   0.00004   0.00023  -0.00071  -0.00086   1.92583
   A53        1.94724  -0.00023   0.00025  -0.00688  -0.00744   1.93979
   A54        1.88825   0.00002   0.00008  -0.00113  -0.00017   1.88808
   A55        1.88339   0.00034  -0.00037   0.00637   0.00635   1.88974
   A56        1.88543  -0.00003   0.00005   0.00001   0.00092   1.88635
   A57        1.95352  -0.00021   0.00109  -0.00660  -0.00422   1.94930
   A58        1.90815   0.00007  -0.00073   0.00758   0.00637   1.91453
   A59        1.92027  -0.00019   0.00035  -0.00858  -0.00871   1.91157
   A60        1.89329   0.00020  -0.00138   0.01841   0.01666   1.90995
   A61        1.92830   0.00008   0.00020  -0.00721  -0.00745   1.92085
   A62        1.85751   0.00007   0.00038  -0.00280  -0.00222   1.85529
   A63        2.28773   0.00045  -0.00014   0.00024   0.00011   2.28784
   A64        2.15803  -0.00033   0.00005   0.00193   0.00247   2.16051
   A65        1.83487  -0.00012  -0.00001  -0.00268  -0.00314   1.83173
   A66        1.90851   0.00024   0.00002   0.00218   0.00278   1.91129
   A67        2.25008  -0.00009   0.00055  -0.00501  -0.00478   2.24530
   A68        2.12155  -0.00014  -0.00085   0.00466   0.00345   2.12499
   A69        1.90233  -0.00005  -0.00001   0.00134   0.00152   1.90385
   A70        2.18819  -0.00009   0.00003  -0.00185  -0.00195   2.18623
   A71        2.19217   0.00013  -0.00008   0.00096   0.00075   2.19293
   A72        1.91252  -0.00010   0.00004  -0.00212  -0.00201   1.91051
   A73        2.16848   0.00001   0.00003   0.00107   0.00107   2.16956
   A74        2.20181   0.00009  -0.00009   0.00111   0.00098   2.20280
   A75        1.86643   0.00003  -0.00003   0.00109   0.00060   1.86703
   A76        2.12252   0.00012  -0.00026  -0.01169  -0.01399   2.10854
   A77        2.28986  -0.00013  -0.00011   0.01642   0.01710   2.30696
   A78        1.94314   0.00012   0.00016  -0.00101   0.00002   1.94316
   A79        1.94198  -0.00011  -0.00055  -0.00018  -0.00008   1.94190
   A80        1.91985  -0.00008   0.00079  -0.00410  -0.00401   1.91584
   A81        1.89908  -0.00007  -0.00047   0.00193   0.00234   1.90142
   A82        1.87857  -0.00007  -0.00042   0.00235   0.00114   1.87971
   A83        1.87896   0.00022   0.00050   0.00122   0.00069   1.87965
   A84        1.95284   0.00000   0.00121  -0.00186  -0.00527   1.94756
   A85        1.91283  -0.00023   0.00024  -0.00835  -0.00654   1.90629
   A86        1.90718   0.00006  -0.00154   0.00877   0.00847   1.91565
   A87        1.91702  -0.00009   0.00060  -0.01050  -0.00877   1.90825
   A88        1.91612   0.00010  -0.00087   0.01177   0.01208   1.92821
   A89        1.85528   0.00017   0.00029   0.00038   0.00021   1.85549
   A90        2.27727   0.00042   0.00152  -0.00233  -0.00438   2.27289
   A91        2.18072  -0.00044  -0.00144   0.00267   0.00371   2.18444
   A92        1.82515   0.00002  -0.00009  -0.00066  -0.00020   1.82495
   A93        1.92052  -0.00002  -0.00011   0.00270   0.00274   1.92326
   A94        2.23872  -0.00021  -0.00014  -0.00121  -0.00146   2.23726
   A95        2.12394   0.00023   0.00025  -0.00154  -0.00139   2.12255
   A96        1.90467   0.00004   0.00026  -0.00223  -0.00274   1.90194
   A97        2.19132   0.00003  -0.00009   0.00096   0.00121   2.19253
   A98        2.18719  -0.00007  -0.00017   0.00124   0.00142   2.18861
   A99        1.91239   0.00059   0.00067   0.00074   0.00087   1.91326
   A100       2.17013  -0.00032  -0.00024  -0.00199  -0.00197   2.16816
   A101       2.20066  -0.00027  -0.00043   0.00126   0.00109   2.20175
   A102       1.86200  -0.00063  -0.00078  -0.00035  -0.00068   1.86131
   A103       2.05320  -0.00037   0.00159  -0.00581  -0.00631   2.04689
   A104       2.34881   0.00100  -0.00322  -0.00342  -0.00528   2.34354
   A105       1.91157   0.00000   0.00254  -0.06523  -0.06692   1.84465
   A106       1.77067   0.00003  -0.00014   0.00368   0.00636   1.77703
   A107       1.83872  -0.00038   0.00179  -0.01347  -0.01144   1.82728
   A108       1.79436  -0.00057   0.00152   0.00542   0.00650   1.80086
   A109       1.84044   0.00023  -0.00190   0.03929   0.03858   1.87902
   A110       2.29040   0.00063  -0.00276   0.00878   0.00402   2.29441
   A111       2.22421  -0.00122   0.00186   0.02448   0.02058   2.24479
   A112       1.92490   0.00084  -0.01156   0.06838   0.03564   1.96053
   A113       1.80068   0.00030  -0.00040   0.09135   0.09317   1.89385
   A114       1.85494   0.00003   0.00966  -0.29243  -0.27955   1.57540
   A115       2.97767  -0.00134   0.00067   0.12138   0.11238   3.09005
    D1        3.10333   0.00011  -0.00085  -0.00128  -0.00210   3.10123
    D2        1.01520   0.00003  -0.00118   0.00429   0.00286   1.01806
    D3       -1.02215  -0.00017  -0.00133   0.00416   0.00336  -1.01879
    D4        1.01316   0.00006  -0.00140   0.00066  -0.00168   1.01148
    D5       -1.07497  -0.00002  -0.00172   0.00623   0.00328  -1.07169
    D6       -3.11232  -0.00021  -0.00187   0.00610   0.00378  -3.10854
    D7       -1.09700   0.00018  -0.00098  -0.00211  -0.00238  -1.09938
    D8        3.09806   0.00010  -0.00131   0.00347   0.00258   3.10063
    D9        1.06071  -0.00010  -0.00145   0.00333   0.00308   1.06379
   D10       -1.80450  -0.00012   0.01050  -0.31050  -0.29970  -2.10420
   D11        1.22744  -0.00020   0.00872  -0.27955  -0.27053   0.95691
   D12        0.29899  -0.00003   0.01053  -0.30886  -0.29801   0.00099
   D13       -2.95225  -0.00012   0.00874  -0.27790  -0.26883   3.06210
   D14        2.33048   0.00018   0.01076  -0.31334  -0.30280   2.02769
   D15       -0.92076   0.00010   0.00898  -0.28238  -0.27362  -1.19438
   D16        3.03350  -0.00021  -0.00117   0.02148   0.01973   3.05323
   D17       -0.10977  -0.00012  -0.00441   0.07390   0.06964  -0.04013
   D18       -0.01319  -0.00011   0.00042  -0.00551  -0.00567  -0.01886
   D19        3.12673  -0.00002  -0.00282   0.04690   0.04424  -3.11222
   D20       -3.05099   0.00022   0.00151  -0.02109  -0.01929  -3.07029
   D21        0.09240   0.00011   0.00239  -0.03828  -0.03584   0.05656
   D22        0.00535   0.00019   0.00018   0.00281   0.00331   0.00866
   D23       -3.13443   0.00007   0.00105  -0.01438  -0.01324   3.13551
   D24        0.01638  -0.00002  -0.00086   0.00625   0.00599   0.02237
   D25       -2.98132   0.00003   0.00256  -0.02695  -0.02235  -3.00367
   D26       -3.12366  -0.00010   0.00220  -0.04219  -0.04052   3.11900
   D27        0.16182  -0.00005   0.00563  -0.07538  -0.06886   0.09296
   D28        0.00481  -0.00020  -0.00074   0.00106   0.00037   0.00518
   D29       -3.12798  -0.00005   0.00039  -0.00997  -0.00995  -3.13793
   D30       -3.13860  -0.00009  -0.00163   0.01833   0.01698  -3.12161
   D31        0.01180   0.00006  -0.00050   0.00730   0.00666   0.01846
   D32       -0.01284   0.00013   0.00097  -0.00442  -0.00384  -0.01668
   D33        2.96642  -0.00011  -0.00241   0.02751   0.02402   2.99043
   D34        3.11970  -0.00002  -0.00019   0.00687   0.00678   3.12648
   D35       -0.18423  -0.00027  -0.00357   0.03880   0.03463  -0.14959
   D36        1.73756  -0.00019  -0.00242   0.14046   0.13725   1.87481
   D37       -2.65770  -0.00080   0.00007   0.12660   0.12562  -2.53208
   D38       -0.23435  -0.00026  -0.00223   0.13122   0.12746  -0.10688
   D39       -1.22164   0.00003   0.00156   0.10254   0.10451  -1.11713
   D40        0.66629  -0.00059   0.00405   0.08868   0.09288   0.75916
   D41        3.08964  -0.00005   0.00175   0.09330   0.09472  -3.09882
   D42        1.06300   0.00010  -0.01686   0.09824   0.08027   1.14328
   D43       -3.10738   0.00001  -0.01578   0.08648   0.07090  -3.03649
   D44       -1.06444   0.00017  -0.01621   0.09456   0.07973  -0.98470
   D45       -1.03076   0.00004  -0.01757   0.10665   0.08511  -0.94565
   D46        1.08204  -0.00005  -0.01649   0.09489   0.07573   1.15777
   D47        3.12499   0.00012  -0.01692   0.10297   0.08457  -3.07363
   D48       -3.12022  -0.00004  -0.01755   0.10221   0.08585  -3.03437
   D49       -1.00742  -0.00013  -0.01648   0.09045   0.07647  -0.93095
   D50        1.03552   0.00004  -0.01690   0.09852   0.08531   1.12083
   D51       -1.15759   0.00008  -0.00997   0.12610   0.12126  -1.03633
   D52        0.96918  -0.00008  -0.00835   0.10681   0.10094   1.07012
   D53        3.02777   0.00008  -0.01076   0.13511   0.12883  -3.12659
   D54        3.00241   0.00029  -0.00981   0.13080   0.12302   3.12542
   D55       -1.15401   0.00013  -0.00819   0.11151   0.10270  -1.05131
   D56        0.90458   0.00029  -0.01060   0.13981   0.13058   1.03516
   D57        0.98286  -0.00001  -0.01111   0.13233   0.12258   1.10544
   D58        3.10963  -0.00017  -0.00949   0.11304   0.10227  -3.07129
   D59       -1.11497   0.00000  -0.01190   0.14134   0.13015  -0.98482
   D60       -0.80087  -0.00019   0.03627  -0.38368  -0.34443  -1.14530
   D61        2.33729   0.00017   0.03666  -0.37530  -0.33962   1.99767
   D62       -2.95917  -0.00017   0.03382  -0.36042  -0.32240   3.00161
   D63        0.17898   0.00020   0.03421  -0.35204  -0.31760  -0.13861
   D64        1.31987  -0.00068   0.03930  -0.41769  -0.37693   0.94295
   D65       -1.82516  -0.00032   0.03970  -0.40931  -0.37212  -2.19727
   D66       -3.03105   0.00052   0.00122   0.01219   0.01233  -3.01872
   D67        0.11394   0.00016   0.00078   0.00384   0.00760   0.12154
   D68        2.95426   0.00010   0.00146  -0.09887  -0.08836   2.86590
   D69       -0.19093   0.00048   0.00192  -0.09019  -0.08329  -0.27422
   D70       -0.71415   0.00052  -0.00089  -0.14150  -0.12489  -0.83904
   D71        0.46720  -0.00005  -0.01202   0.25537   0.24396   0.71115
   D72       -1.06805  -0.00012  -0.00594   0.06543   0.05985  -1.00820
   D73        1.03012   0.00004  -0.00747   0.08938   0.08240   1.11252
   D74        3.06412   0.00006  -0.00724   0.08549   0.07840  -3.14067
   D75        3.12556  -0.00009  -0.00602   0.06565   0.05965  -3.09798
   D76       -1.05946   0.00007  -0.00755   0.08959   0.08220  -0.97727
   D77        0.97453   0.00009  -0.00732   0.08570   0.07819   1.05273
   D78        1.02891   0.00008  -0.00641   0.07064   0.06394   1.09285
   D79        3.12708   0.00024  -0.00793   0.09459   0.08649  -3.06962
   D80       -1.12212   0.00026  -0.00770   0.09070   0.08248  -1.03963
   D81        1.50301   0.00015   0.00748  -0.20641  -0.19906   1.30395
   D82       -1.54984   0.00024   0.00746  -0.19735  -0.18986  -1.73970
   D83       -0.60381   0.00007   0.00863  -0.22400  -0.21560  -0.81941
   D84        2.62652   0.00016   0.00861  -0.21495  -0.20640   2.42012
   D85       -2.63369  -0.00018   0.00887  -0.22733  -0.21841  -2.85210
   D86        0.59664  -0.00009   0.00884  -0.21827  -0.20921   0.38743
   D87       -3.05409   0.00017  -0.00124   0.01751   0.01680  -3.03729
   D88        0.17162   0.00006   0.00172  -0.00795  -0.00648   0.16514
   D89        0.01100   0.00008  -0.00126   0.00986   0.00909   0.02009
   D90       -3.04647  -0.00003   0.00171  -0.01560  -0.01420  -3.06067
   D91        3.06979  -0.00012   0.00069  -0.01122  -0.01097   3.05882
   D92       -0.10427  -0.00009  -0.00099   0.00349   0.00231  -0.10196
   D93       -0.00254  -0.00008   0.00065  -0.00422  -0.00387  -0.00641
   D94        3.10658  -0.00005  -0.00103   0.01049   0.00941   3.11599
   D95       -0.01560  -0.00006   0.00141  -0.01203  -0.01111  -0.02671
   D96        3.03612   0.00010  -0.00247   0.04861   0.04432   3.08044
   D97        3.04920   0.00004  -0.00123   0.01067   0.00981   3.05901
   D98       -0.18227   0.00020  -0.00511   0.07131   0.06524  -0.11703
   D99       -0.00724   0.00004   0.00021  -0.00318  -0.00294  -0.01018
   D100       3.10685  -0.00007  -0.00059  -0.00090  -0.00121   3.10565
   D101      -3.11627   0.00002   0.00190  -0.01787  -0.01622  -3.13249
   D102      -0.00218  -0.00009   0.00109  -0.01559  -0.01448  -0.01666
   D103       0.01385   0.00001  -0.00098   0.00920   0.00848   0.02233
   D104      -3.02598  -0.00019   0.00339  -0.05731  -0.05336  -3.07933
   D105      -3.09959   0.00012  -0.00016   0.00687   0.00670  -3.09288
   D106       0.14377  -0.00007   0.00422  -0.05965  -0.05513   0.08864
   D107      -1.05699  -0.00017   0.00844   0.00637   0.01714  -1.03986
   D108      -2.92898   0.00004   0.00721   0.02258   0.03010  -2.89888
   D109       0.91380  -0.00050   0.01056  -0.01880  -0.00819   0.90561
   D110       1.97024   0.00004   0.00352   0.08205   0.08703   2.05727
   D111       0.09825   0.00026   0.00229   0.09826   0.09999   0.19825
   D112      -2.34216  -0.00028   0.00564   0.05688   0.06170  -2.28045
   D113      -1.08300  -0.00010   0.00054  -0.00191  -0.00229  -1.08530
   D114       3.06932   0.00018  -0.00121   0.01850   0.01672   3.08604
   D115       1.04281   0.00007  -0.00082   0.01778   0.01539   1.05820
   D116       1.03868  -0.00018  -0.00032  -0.00027   0.00067   1.03935
   D117      -1.09218   0.00009  -0.00208   0.02014   0.01968  -1.07250
   D118      -3.11869  -0.00001  -0.00169   0.01942   0.01835  -3.10034
   D119       3.11930  -0.00003   0.00046  -0.00153  -0.00112   3.11818
   D120       0.98844   0.00025  -0.00129   0.01889   0.01790   1.00633
   D121      -1.03807   0.00014  -0.00090   0.01816   0.01656  -1.02150
   D122       0.16045   0.00010   0.02340  -0.16193  -0.13881   0.02164
   D123      -2.97017   0.00023   0.02012  -0.11652  -0.09680  -3.06697
   D124       2.28892  -0.00025   0.02495  -0.18115  -0.15657   2.13235
   D125      -0.84170  -0.00012   0.02167  -0.13574  -0.11456  -0.95626
   D126      -1.96021  -0.00004   0.02515  -0.17995  -0.15445  -2.11466
   D127       1.19235   0.00009   0.02187  -0.13454  -0.11244   1.07991
   D128      -3.12340   0.00006  -0.00073   0.01963   0.01854  -3.10486
   D129       0.02238  -0.00006  -0.00306   0.03369   0.03063   0.05301
   D130       0.00890  -0.00005   0.00205  -0.01882  -0.01691  -0.00801
   D131      -3.12851  -0.00017  -0.00028  -0.00476  -0.00482  -3.13333
   D132       3.12502  -0.00006   0.00083  -0.01648  -0.01555   3.10946
   D133      -0.01901   0.00003   0.00142  -0.02947  -0.02804  -0.04705
   D134      -0.00795   0.00004  -0.00174   0.01923   0.01761   0.00966
   D135       3.13121   0.00012  -0.00115   0.00624   0.00512   3.13633
   D136      -0.00667   0.00004  -0.00163   0.01168   0.01011   0.00344
   D137       2.95614   0.00015  -0.00791  -0.03275  -0.03976   2.91638
   D138       3.13106   0.00015   0.00053  -0.00129  -0.00105   3.13001
   D139      -0.18931   0.00026  -0.00575  -0.04572  -0.05092  -0.24024
   D140       0.00415  -0.00002   0.00080  -0.01282  -0.01214  -0.00800
   D141      -3.13977   0.00009  -0.00010  -0.00506  -0.00517   3.13825
   D142      -3.13502  -0.00010   0.00021   0.00013   0.00031  -3.13471
   D143       0.00425   0.00001  -0.00068   0.00790   0.00729   0.01154
   D144       0.00146  -0.00001   0.00049   0.00084   0.00138   0.00284
   D145      -2.91713   0.00012   0.00680   0.05653   0.06359  -2.85354
   D146      -3.13777  -0.00013   0.00140  -0.00709  -0.00576   3.13966
   D147       0.22683   0.00000   0.00771   0.04860   0.05645   0.28328
   D148      -1.09022   0.00048  -0.00908   0.08070   0.07288  -1.01734
   D149       0.88747   0.00031  -0.00596   0.01361   0.00523   0.89270
   D150       3.05567   0.00053  -0.00959   0.09029   0.08000   3.13567
   D151       1.80989   0.00034  -0.01632   0.02094   0.00621   1.81610
   D152      -2.49561   0.00017  -0.01320  -0.04615  -0.06145  -2.55705
   D153      -0.32741   0.00039  -0.01683   0.03053   0.01333  -0.31409
   D154      -0.86702  -0.00043   0.00260  -0.37170  -0.37212  -1.23914
   D155       1.33359  -0.00017  -0.00826  -0.11584  -0.12725   1.20634
   D156      -2.88835  -0.00036  -0.00020  -0.30954  -0.30805   3.08679
   D157      -0.68774  -0.00010  -0.01106  -0.05368  -0.06318  -0.75092
   D158       1.24402  -0.00030   0.00223  -0.37447  -0.37230   0.87172
   D159      -2.83855  -0.00004  -0.00863  -0.11861  -0.12743  -2.96599
   D160       1.84934   0.00005  -0.00142   0.09873   0.10083   1.95018
   D161      -0.40001  -0.00049   0.01259  -0.13739  -0.11562  -0.51563
   D162      -1.38012   0.00058  -0.00567   0.26437   0.26411  -1.11600
   D163       1.04198  -0.00013  -0.01118   0.42545   0.42694   1.46892
         Item               Value     Threshold  Converged?
 Maximum Force            0.003007     0.000450     NO 
 RMS     Force            0.000478     0.000300     NO 
 Maximum Displacement     1.171230     0.001800     NO 
 RMS     Displacement     0.211676     0.001200     NO 
 Predicted change in Energy=-2.086014D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.113092   -3.061375    2.939519
      2          6           0       -2.432372   -3.623451    1.663302
      3          6           0       -1.237350   -2.812172    1.252294
      4          6           0       -0.958006   -2.124588    0.081290
      5          7           0       -0.158895   -2.533214    2.107298
      6          6           0        0.715622   -1.700258    1.459382
      7          7           0        0.253329   -1.421059    0.229588
      8          6           0       -4.639708   -0.203635    0.938118
      9          6           0       -5.031321    0.703650   -0.245520
     10          6           0       -4.892751    0.004093   -1.622827
     11          6           0       -3.478449   -0.462284   -1.886777
     12          8           0       -2.575752    0.542554   -2.010135
     13          8           0       -3.138674   -1.671718   -1.989650
     14          6           0       -1.876464    3.820688    2.709873
     15          6           0       -1.566679    4.357570    1.286493
     16          6           0       -0.546070    3.507887    0.582274
     17          6           0       -0.650181    2.254642   -0.001019
     18          7           0        0.813288    3.838009    0.489899
     19          6           0        1.484208    2.808809   -0.119491
     20          7           0        0.619829    1.822658   -0.413394
     21          6           0        5.454175    0.006458    2.375922
     22          6           0        5.963735   -0.590996    1.043045
     23          6           0        4.898993   -0.566670   -0.016382
     24          6           0        3.603374   -0.086423    0.030699
     25          7           0        5.026144   -1.114155   -1.303655
     26          6           0        3.841717   -0.942235   -1.981775
     27          7           0        2.956026   -0.320082   -1.190435
     28         30           0        0.885819   -0.066835   -1.238969
     29          1           0       -4.003500   -3.649841    3.189012
     30          1           0       -3.423920   -2.022698    2.790564
     31          1           0       -2.446188   -3.097556    3.812327
     32          1           0       -3.143160   -3.607753    0.829488
     33          1           0       -2.158171   -4.676803    1.821005
     34          1           0       -1.559214   -2.062649   -0.816608
     35          1           0       -0.054043   -2.880658    3.052258
     36          1           0        1.631032   -1.336552    1.895429
     37          1           0       -3.571762   -0.453329    0.908273
     38          1           0       -5.206680   -1.145998    0.907097
     39          1           0       -4.854875    0.290150    1.895503
     40          1           0       -6.076499    1.026722   -0.134814
     41          1           0       -4.411832    1.612079   -0.247246
     42          1           0       -5.551084   -0.867441   -1.685234
     43          1           0       -5.175223    0.722472   -2.405213
     44          1           0       -2.232666    2.784632    2.664740
     45          1           0       -2.654126    4.429266    3.185790
     46          1           0       -0.983563    3.850093    3.346957
     47          1           0       -2.488884    4.386677    0.693648
     48          1           0       -1.210727    5.395739    1.354707
     49          1           0       -1.537733    1.672865   -0.193375
     50          1           0        1.226964    4.706285    0.807119
     51          1           0        2.538550    2.819100   -0.343240
     52          1           0        5.175738    1.059720    2.259987
     53          1           0        4.589634   -0.550486    2.756616
     54          1           0        6.245276   -0.047798    3.133104
     55          1           0        6.286549   -1.629631    1.211456
     56          1           0        6.855300   -0.041072    0.705579
     57          1           0        3.108418    0.415675    0.845203
     58          1           0        5.859210   -1.552650   -1.678992
     59          1           0        3.669728   -1.269574   -2.994653
     60          8           0       -0.373457   -0.262311   -2.649693
     61          1           0       -0.485626   -1.005704   -3.262091
     62          1           0       -1.632750    0.220215   -2.305123
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1712650      0.0983129      0.0859335
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3041.0116168813 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20161 LenP2D=   76099.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.47D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999906   -0.012265    0.004747    0.003845 Ang=  -1.57 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46374439     A.U. after   14 cycles
            NFock= 14  Conv=0.28D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20161 LenP2D=   76099.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000722789    0.000118077    0.000305178
      3        6           0.000501008    0.000861988   -0.001605280
      4        6           0.000013630    0.001582419    0.001996827
      5        7           0.000825884   -0.000034085   -0.000342440
      6        6          -0.000583001    0.000292507    0.001016932
      7        7           0.000479737   -0.002774823    0.000860195
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001121295    0.000746796    0.000161193
     10        6          -0.000769426    0.002275650    0.000115877
     11        6           0.002091618   -0.000208332   -0.005362659
     12        8          -0.023765261    0.007243503    0.010246200
     13        8          -0.003658765    0.000629909    0.000534763
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000588491    0.001363526    0.000043390
     16        6          -0.000676974   -0.001281236   -0.000977110
     17        6           0.000473251    0.001056529    0.001383817
     18        7           0.000939885    0.000005163    0.000207029
     19        6          -0.000731907   -0.000365946    0.001047212
     20        7           0.000143438    0.001295399   -0.001916803
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000874024   -0.000897798    0.000652144
     23        6          -0.001420966   -0.001823480   -0.000609840
     24        6           0.000685267    0.002507401    0.001180711
     25        7          -0.000962523    0.002195658   -0.000617776
     26        6           0.001793519   -0.000345495    0.001419651
     27        7          -0.001180673   -0.001877647   -0.001718507
     28       30           0.001371809   -0.000161522    0.001115186
     29        1           0.000076112   -0.000224269   -0.000301975
     30        1          -0.000101670    0.000177823    0.000122058
     31        1           0.000099986   -0.000236534   -0.000030722
     32        1           0.000409178   -0.000290684    0.000351215
     33        1           0.000424258    0.000375151    0.000292674
     34        1           0.000737369   -0.000911378    0.000379717
     35        1           0.000124758   -0.000112114   -0.000207906
     36        1           0.000027145   -0.000147261    0.000023707
     37        1           0.000569114   -0.000226418    0.000322711
     38        1           0.000746567    0.001064575    0.000557288
     39        1           0.000569318   -0.000337316   -0.000076437
     40        1           0.000834137   -0.000128939    0.000237607
     41        1          -0.000662167   -0.000445072    0.000057818
     42        1          -0.000705666   -0.000064471    0.000402686
     43        1           0.000501179   -0.001879600   -0.000285909
     44        1          -0.000057814    0.000278542    0.000056678
     45        1           0.000028034    0.000096155    0.000173958
     46        1          -0.000100090   -0.000336984    0.000103809
     47        1           0.000369099   -0.000823693    0.000207906
     48        1          -0.000316871   -0.000386302   -0.000196802
     49        1          -0.000132588   -0.000554858    0.000029860
     50        1          -0.000068810    0.000018358   -0.000263381
     51        1          -0.000096939   -0.000071719    0.000177016
     52        1          -0.000454731    0.000607881    0.000027695
     53        1          -0.000154214   -0.000034825    0.000025354
     54        1          -0.000791622    0.000325668   -0.000296441
     55        1           0.000171672    0.000423800    0.000083445
     56        1          -0.000967302    0.000217278    0.000252960
     57        1           0.000157335   -0.000091548   -0.000007413
     58        1          -0.000258519    0.000062925   -0.000057926
     59        1          -0.000041013   -0.000092662   -0.000024654
     60        8           0.005049259   -0.000428480   -0.000050434
     61        1           0.001155611   -0.002156939   -0.003259380
     62        1           0.017038979   -0.004171422   -0.008702614
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023765261 RMS     0.002639264

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.023746923 RMS     0.001589798
 Search for a local minimum.
 Step number  17 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   16   17
 DE= -1.47D-04 DEPred=-2.09D-03 R= 7.04D-02
 Trust test= 7.04D-02 RLast= 1.99D+00 DXMaxT set to 1.06D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00153   0.00174   0.00194   0.00229   0.00235
     Eigenvalues ---    0.00242   0.00310   0.00440   0.00736   0.00853
     Eigenvalues ---    0.01003   0.01099   0.01172   0.01285   0.01417
     Eigenvalues ---    0.01434   0.01523   0.01567   0.01730   0.01812
     Eigenvalues ---    0.01857   0.01890   0.01901   0.01930   0.01949
     Eigenvalues ---    0.01999   0.02123   0.02154   0.02219   0.02276
     Eigenvalues ---    0.02284   0.02305   0.02381   0.02587   0.03043
     Eigenvalues ---    0.03447   0.03680   0.03928   0.04032   0.04184
     Eigenvalues ---    0.04206   0.04434   0.04725   0.04943   0.05165
     Eigenvalues ---    0.05327   0.05347   0.05361   0.05371   0.05431
     Eigenvalues ---    0.05444   0.05470   0.05493   0.05504   0.05523
     Eigenvalues ---    0.05586   0.06512   0.08403   0.08695   0.09095
     Eigenvalues ---    0.09273   0.09339   0.09378   0.10326   0.10953
     Eigenvalues ---    0.11380   0.12232   0.12390   0.12628   0.12815
     Eigenvalues ---    0.12950   0.13199   0.14014   0.14460   0.15392
     Eigenvalues ---    0.15656   0.15951   0.15958   0.15975   0.15992
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16006   0.16022   0.16031   0.16047   0.16156
     Eigenvalues ---    0.16441   0.16781   0.17713   0.19333   0.20433
     Eigenvalues ---    0.21485   0.21805   0.22055   0.22321   0.22593
     Eigenvalues ---    0.22791   0.22946   0.23093   0.23409   0.23524
     Eigenvalues ---    0.23669   0.24504   0.24571   0.24877   0.25955
     Eigenvalues ---    0.26422   0.27016   0.27430   0.27664   0.28072
     Eigenvalues ---    0.29652   0.30622   0.31871   0.32053   0.32810
     Eigenvalues ---    0.33759   0.33838   0.33915   0.33920   0.33941
     Eigenvalues ---    0.33970   0.34004   0.34019   0.34034   0.34051
     Eigenvalues ---    0.34114   0.34146   0.34217   0.34235   0.34272
     Eigenvalues ---    0.34293   0.34306   0.34344   0.34361   0.34393
     Eigenvalues ---    0.34420   0.34954   0.35621   0.36059   0.36207
     Eigenvalues ---    0.36351   0.36404   0.36470   0.39199   0.39516
     Eigenvalues ---    0.39909   0.42827   0.42919   0.43160   0.45022
     Eigenvalues ---    0.45385   0.45490   0.45527   0.45589   0.45645
     Eigenvalues ---    0.45818   0.49692   0.50017   0.50185   0.54173
     Eigenvalues ---    0.54496   0.55349   0.57581   0.690341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.79696694D-03 EMin= 1.52999349D-03
 Quartic linear search produced a step of -0.41306.
 Iteration  1 RMS(Cart)=  0.07051792 RMS(Int)=  0.00262892
 Iteration  2 RMS(Cart)=  0.00448054 RMS(Int)=  0.00092829
 New curvilinear step failed, DQL= 2.02D-04 SP=-4.15D-03.
 ITry= 1 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07138519 RMS(Int)=  0.00329293
 Iteration  2 RMS(Cart)=  0.00572247 RMS(Int)=  0.00090418
 Iteration  3 RMS(Cart)=  0.00000869 RMS(Int)=  0.00090417
 New curvilinear step failed, DQL= 2.37D-04 SP=-7.03D-05.
 ITry= 2 IFail=1 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07269527 RMS(Int)=  0.00403919
 Iteration  2 RMS(Cart)=  0.00713316 RMS(Int)=  0.00087929
 Iteration  3 RMS(Cart)=  0.00002473 RMS(Int)=  0.00087920
 New curvilinear step failed, DQL= 2.50D-04 SP=-1.76D-04.
 ITry= 3 IFail=1 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07442500 RMS(Int)=  0.00483023
 Iteration  2 RMS(Cart)=  0.00863255 RMS(Int)=  0.00085369
 Iteration  3 RMS(Cart)=  0.00004536 RMS(Int)=  0.00085339
 New curvilinear step failed, DQL= 2.60D-04 SP=-3.32D-04.
 ITry= 4 IFail=1 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07654569 RMS(Int)=  0.00564792
 Iteration  2 RMS(Cart)=  0.01018445 RMS(Int)=  0.00082751
 Iteration  3 RMS(Cart)=  0.00006920 RMS(Int)=  0.00082674
 New curvilinear step failed, DQL= 2.64D-04 SP=-5.35D-04.
 ITry= 5 IFail=1 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07902605 RMS(Int)=  0.00648278
 Iteration  2 RMS(Cart)=  0.01176963 RMS(Int)=  0.00080091
 Iteration  3 RMS(Cart)=  0.00009642 RMS(Int)=  0.00079926
 New curvilinear step failed, DQL= 2.67D-04 SP=-7.72D-04.
 ITry= 6 IFail=1 DXMaxC= 2.94D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08183333 RMS(Int)=  0.00732959
 Iteration  2 RMS(Cart)=  0.01337839 RMS(Int)=  0.00077410
 Iteration  3 RMS(Cart)=  0.00012681 RMS(Int)=  0.00077098
 New curvilinear step failed, DQL= 2.67D-04 SP=-1.04D-03.
 ITry= 7 IFail=1 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08493511 RMS(Int)=  0.00818533
 Iteration  2 RMS(Cart)=  0.01500512 RMS(Int)=  0.00074735
 Iteration  3 RMS(Cart)=  0.00016038 RMS(Int)=  0.00074190
 New curvilinear step failed, DQL= 2.65D-04 SP=-1.34D-03.
 ITry= 8 IFail=1 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08830029 RMS(Int)=  0.00904816
 Iteration  2 RMS(Cart)=  0.01664652 RMS(Int)=  0.00072101
 Iteration  3 RMS(Cart)=  0.00019703 RMS(Int)=  0.00071208
 New curvilinear step failed, DQL= 2.62D-04 SP=-1.65D-03.
 ITry= 9 IFail=1 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09190017 RMS(Int)=  0.00991686
 Iteration  2 RMS(Cart)=  0.01829970 RMS(Int)=  0.00069551
 Iteration  3 RMS(Cart)=  0.00023727 RMS(Int)=  0.00068153
 New curvilinear step failed, DQL= 2.57D-04 SP=-1.98D-03.
 ITry=10 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01397742 RMS(Int)=  0.02383369 XScale=  5.01604769
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01397471 RMS(Int)=  0.01793434 XScale=  2.51244357
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01396616 RMS(Int)=  0.01206182 XScale=  1.67669703
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01395296 RMS(Int)=  0.00623674 XScale=  1.25777276
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01395847 RMS(Int)=  0.00124345 XScale=  1.00460779
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00122644 RMS(Int)=  0.00095183 XScale=  1.00152053
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00002043 RMS(Int)=  0.00094056 XScale=  1.00150316
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00002039 RMS(Int)=  0.00092928 XScale=  1.00146371
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00002036 RMS(Int)=  0.00091798 XScale=  1.00139130
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00002040 RMS(Int)=  0.00090675 XScale=  1.00126154
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00002105 RMS(Int)=  0.00089590 XScale=  1.00098948
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000635 RMS(Int)=  0.00089319 XScale=  1.00078236
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000064 RMS(Int)=  0.00089302 XScale=  1.00076246
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000071 RMS(Int)=  0.00089285 XScale=  1.00074016
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000082 RMS(Int)=  0.00089267 XScale=  1.00071429
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000102 RMS(Int)=  0.00089249 XScale=  1.00068220
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000150 RMS(Int)=  0.00089229 XScale=  1.00063469
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000071 RMS(Int)=  0.00089223 XScale=  1.00061190
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000007 RMS(Int)=  0.00089223 XScale=  1.00060971
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006171 RMS(Int)=  0.00009136 XScale=  5.15497462
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006175 RMS(Int)=  0.00007083 XScale=  2.57750674
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006180 RMS(Int)=  0.00005134 XScale=  1.71832317
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006188 RMS(Int)=  0.00003469 XScale=  1.28868820
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006204 RMS(Int)=  0.00002683 XScale=  1.03080098
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000148 RMS(Int)=  0.00002681 XScale=  1.03066661
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73879   0.00103   0.00000   0.00000  -0.00006  -5.73885
    Y1       -5.51550   0.00012   0.00000   0.00000  -0.00003  -5.51553
    Z1        5.47388   0.00023   0.00000   0.00000   0.00007   5.47396
    X8       -8.67313   0.00041   0.00000   0.00000   0.00011  -8.67302
    Y8       -0.03651   0.00073   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84608  -0.00122   0.00000   0.00000  -0.00008   1.84600
   X14       -3.41501   0.00017   0.00000   0.00000  -0.00001  -3.41502
   Y14        7.49807   0.00030   0.00000   0.00000   0.00001   7.49808
   Z14        5.29474   0.00020   0.00000   0.00000   0.00005   5.29479
   X21       10.43328  -0.00224   0.00000   0.00000  -0.00003  10.43325
   Y21        0.31747   0.00075   0.00000   0.00000   0.00001   0.31748
   Z21        4.33662   0.00006   0.00000   0.00000  -0.00004   4.33658
    R1        2.93245  -0.00009  -0.00045   0.00004  -0.00139   2.93106
    R2        2.07127  -0.00001   0.00011  -0.00037  -0.00026   2.07101
    R3        2.06806   0.00018  -0.00074   0.00037  -0.00037   2.06769
    R4        2.07686   0.00005  -0.00075   0.00065  -0.00010   2.07677
    R5        2.83785   0.00092  -0.00176   0.00122  -0.00137   2.83648
    R6        2.07071  -0.00054  -0.00099  -0.00032  -0.00131   2.06940
    R7        2.07836  -0.00022  -0.00081   0.00022  -0.00059   2.07777
    R8        2.61988  -0.00133  -0.00208  -0.00085  -0.00351   2.61637
    R9        2.65365   0.00015   0.00012  -0.00031  -0.00024   2.65340
   R10        2.66195  -0.00136  -0.00232   0.00004  -0.00273   2.65922
   R11        2.04537  -0.00080   0.00016  -0.00045  -0.00029   2.04508
   R12        2.58995  -0.00055  -0.00196   0.00110  -0.00107   2.58888
   R13        1.91289  -0.00014   0.00002  -0.00002   0.00000   1.91289
   R14        2.53819   0.00058   0.00042   0.00022   0.00056   2.53875
   R15        2.03564  -0.00002  -0.00006  -0.00035  -0.00041   2.03523
   R16        3.95970   0.00240  -0.00753   0.00933   0.00106   3.96076
   R17        2.91381   0.00204   0.00501  -0.00042   0.00471   2.91852
   R18        2.07332   0.00059   0.00042   0.00094   0.00136   2.07468
   R19        2.07910  -0.00132  -0.00212  -0.00061  -0.00273   2.07637
   R20        2.07587  -0.00032  -0.00014  -0.00008  -0.00023   2.07564
   R21        2.93094   0.00216  -0.00051   0.00349   0.00388   2.93482
   R22        2.07786  -0.00080  -0.00159   0.00016  -0.00142   2.07644
   R23        2.07785  -0.00074  -0.00195   0.00014  -0.00181   2.07604
   R24        2.85807   0.00103   0.00758   0.00115   0.01037   2.86844
   R25        2.06739   0.00045   0.00135  -0.00003   0.00132   2.06871
   R26        2.07697  -0.00119  -0.00018  -0.00135  -0.00152   2.07545
   R27        2.56320  -0.00256  -0.00980   0.00206  -0.00784   2.55536
   R28        2.38193  -0.00038   0.00896  -0.00675   0.00278   2.38471
   R29        1.96402   0.02375   0.12232   0.02588   0.14794   2.11196
   R30        5.70101   0.00443  -0.39105   0.16992  -0.21887   5.48213
   R31        2.93378   0.00028  -0.00011  -0.00028  -0.00099   2.93278
   R32        2.07210  -0.00025  -0.00045  -0.00007  -0.00051   2.07159
   R33        2.07149   0.00011  -0.00010   0.00025   0.00015   2.07164
   R34        2.07355  -0.00003   0.00009   0.00017   0.00026   2.07381
   R35        2.84059  -0.00020  -0.00171   0.00072  -0.00144   2.83914
   R36        2.07248  -0.00045  -0.00088  -0.00038  -0.00126   2.07122
   R37        2.07797  -0.00048  -0.00157   0.00050  -0.00107   2.07690
   R38        2.61964  -0.00126  -0.00172  -0.00014  -0.00195   2.61769
   R39        2.64924   0.00044   0.00032   0.00090   0.00114   2.65038
   R40        2.65208  -0.00030   0.00145  -0.00043   0.00078   2.65286
   R41        2.03812   0.00040   0.00177  -0.00019   0.00158   2.03970
   R42        2.59157  -0.00052  -0.00249   0.00089  -0.00177   2.58980
   R43        1.91382  -0.00010  -0.00022   0.00005  -0.00017   1.91365
   R44        2.53957  -0.00051  -0.00003  -0.00007  -0.00014   2.53943
   R45        2.03688  -0.00013  -0.00027  -0.00019  -0.00046   2.03642
   R46        3.92886  -0.00008  -0.00450   0.00311  -0.00165   3.92722
   R47        2.92338  -0.00048   0.00127  -0.00332  -0.00179   2.92159
   R48        2.07037   0.00070   0.00010   0.00196   0.00206   2.07244
   R49        2.07229   0.00015  -0.00022   0.00114   0.00092   2.07320
   R50        2.07191  -0.00080  -0.00069  -0.00155  -0.00224   2.06967
   R51        2.83878   0.00115   0.00272   0.00110   0.00457   2.84334
   R52        2.07984  -0.00034  -0.00199   0.00108  -0.00090   2.07894
   R53        2.07972  -0.00075  -0.00118  -0.00022  -0.00140   2.07831
   R54        2.61267  -0.00012  -0.00063   0.00230   0.00224   2.61491
   R55        2.65436  -0.00055  -0.00067  -0.00115  -0.00180   2.65257
   R56        2.64887   0.00166   0.00145   0.00366   0.00583   2.65470
   R57        2.03574  -0.00012  -0.00016  -0.00016  -0.00032   2.03542
   R58        2.59950  -0.00168  -0.00261  -0.00065  -0.00333   2.59617
   R59        1.91521  -0.00022  -0.00030   0.00009  -0.00022   1.91500
   R60        2.53374  -0.00037  -0.00034  -0.00017  -0.00057   2.53318
   R61        2.03762   0.00006   0.00002   0.00010   0.00012   2.03774
   R62        3.94236  -0.00035  -0.00295   0.00123  -0.00119   3.94116
   R63        3.59253   0.00446   0.02369   0.00224   0.02637   3.61890
   R64        1.83240   0.00367   0.00856  -0.00121   0.00583   1.83823
   R65        2.63030   0.00464  -0.12215   0.05117  -0.07116   2.55915
    A1        1.92740  -0.00059  -0.00311   0.00026  -0.00285   1.92456
    A2        1.93524   0.00040   0.00061   0.00054   0.00115   1.93639
    A3        1.95521  -0.00022  -0.00246  -0.00041  -0.00286   1.95235
    A4        1.88579   0.00012   0.00144  -0.00019   0.00125   1.88705
    A5        1.86974   0.00026   0.00301  -0.00074   0.00228   1.87201
    A6        1.88777   0.00005   0.00076   0.00050   0.00126   1.88903
    A7        1.95896   0.00272  -0.00248   0.00197  -0.00152   1.95744
    A8        1.91354  -0.00084  -0.00123   0.00012  -0.00082   1.91272
    A9        1.91596  -0.00058   0.00091  -0.00025   0.00091   1.91687
   A10        1.87568  -0.00069   0.00355  -0.00080   0.00305   1.87873
   A11        1.93719  -0.00116  -0.00091  -0.00244  -0.00302   1.93418
   A12        1.85934   0.00043   0.00033   0.00140   0.00160   1.86093
   A13        2.29087  -0.00065   0.00047  -0.00177  -0.00137   2.28950
   A14        2.15534   0.00081  -0.00141   0.00197   0.00050   2.15584
   A15        1.83487  -0.00014   0.00019   0.00002   0.00044   1.83530
   A16        1.90927   0.00077  -0.00043   0.00100   0.00041   1.90968
   A17        2.23592  -0.00059   0.00288  -0.00352  -0.00041   2.23551
   A18        2.13697  -0.00014  -0.00202   0.00249   0.00068   2.13765
   A19        1.89963  -0.00017   0.00044  -0.00039  -0.00011   1.89952
   A20        2.18923   0.00012  -0.00046   0.00015  -0.00020   2.18902
   A21        2.19423   0.00006   0.00006   0.00018   0.00035   2.19458
   A22        1.91725  -0.00011  -0.00147   0.00036  -0.00133   1.91591
   A23        2.16045  -0.00004   0.00202  -0.00136   0.00074   2.16119
   A24        2.20549   0.00015  -0.00056   0.00102   0.00053   2.20602
   A25        1.86351  -0.00033   0.00132  -0.00082   0.00073   1.86424
   A26        2.10432   0.00064   0.00695  -0.01079  -0.00411   2.10021
   A27        2.30791  -0.00031  -0.00982   0.01092   0.00122   2.30913
   A28        1.93933   0.00025  -0.00422   0.00324  -0.00099   1.93834
   A29        1.92993   0.00058   0.00192   0.00236   0.00427   1.93420
   A30        1.93348   0.00040   0.00286  -0.00172   0.00114   1.93462
   A31        1.88169  -0.00032   0.00279  -0.00206   0.00072   1.88242
   A32        1.89301  -0.00054  -0.00110  -0.00373  -0.00484   1.88817
   A33        1.88457  -0.00042  -0.00226   0.00176  -0.00049   1.88408
   A34        1.97533   0.00168  -0.00177   0.00948   0.00959   1.98492
   A35        1.91454  -0.00021  -0.00104  -0.00198  -0.00413   1.91041
   A36        1.92223  -0.00091   0.00010  -0.00287  -0.00278   1.91946
   A37        1.88269  -0.00016   0.00454  -0.00278   0.00122   1.88390
   A38        1.89749  -0.00060   0.00073  -0.00307  -0.00294   1.89455
   A39        1.86810   0.00014  -0.00253   0.00078  -0.00147   1.86663
   A40        1.95801  -0.00248   0.01386  -0.00522   0.01365   1.97166
   A41        1.93500   0.00058   0.00083  -0.00318  -0.00387   1.93114
   A42        1.89059   0.00132   0.00896  -0.00365   0.00422   1.89481
   A43        1.88295   0.00079  -0.00155   0.00134  -0.00107   1.88188
   A44        1.89405   0.00043  -0.00948   0.00350  -0.00780   1.88625
   A45        1.90227  -0.00063  -0.01434   0.00778  -0.00587   1.89639
   A46        1.99300  -0.00079   0.01667  -0.00815   0.00877   2.00177
   A47        2.16784  -0.00049  -0.01451   0.00488  -0.00998   2.15786
   A48        2.12235   0.00128  -0.00216   0.00329   0.00102   2.12337
   A49        1.98220  -0.00279  -0.02918   0.01252  -0.01779   1.96441
   A50        1.63049   0.00502   0.04977  -0.00748   0.04688   1.67736
   A51        1.93247  -0.00003  -0.00063  -0.00065  -0.00128   1.93119
   A52        1.92583   0.00006   0.00035   0.00042   0.00077   1.92660
   A53        1.93979   0.00036   0.00307  -0.00088   0.00220   1.94199
   A54        1.88808  -0.00006   0.00007  -0.00013  -0.00005   1.88802
   A55        1.88974  -0.00020  -0.00262   0.00145  -0.00117   1.88857
   A56        1.88635  -0.00015  -0.00038  -0.00016  -0.00054   1.88581
   A57        1.94930   0.00021   0.00174  -0.00154  -0.00025   1.94905
   A58        1.91453  -0.00031  -0.00263  -0.00043  -0.00295   1.91158
   A59        1.91157   0.00019   0.00360  -0.00117   0.00261   1.91417
   A60        1.90995  -0.00026  -0.00688   0.00155  -0.00519   1.90476
   A61        1.92085  -0.00003   0.00308  -0.00033   0.00292   1.92377
   A62        1.85529   0.00019   0.00092   0.00210   0.00294   1.85824
   A63        2.28784  -0.00013  -0.00005   0.00131   0.00118   2.28902
   A64        2.16051  -0.00002  -0.00102  -0.00152  -0.00261   2.15790
   A65        1.83173   0.00014   0.00130  -0.00012   0.00135   1.83308
   A66        1.91129   0.00007  -0.00115   0.00051  -0.00083   1.91045
   A67        2.24530   0.00028   0.00197  -0.00031   0.00178   2.24708
   A68        2.12499  -0.00034  -0.00142  -0.00015  -0.00144   2.12355
   A69        1.90385  -0.00035  -0.00063  -0.00048  -0.00120   1.90265
   A70        2.18623   0.00020   0.00081  -0.00022   0.00065   2.18688
   A71        2.19293   0.00015  -0.00031   0.00074   0.00049   2.19342
   A72        1.91051   0.00010   0.00083   0.00016   0.00093   1.91144
   A73        2.16956  -0.00005  -0.00044  -0.00029  -0.00071   2.16885
   A74        2.20280  -0.00005  -0.00041  -0.00001  -0.00039   2.20241
   A75        1.86703   0.00005  -0.00025   0.00007  -0.00002   1.86701
   A76        2.10854  -0.00066   0.00578  -0.00067   0.00567   2.11421
   A77        2.30696   0.00059  -0.00706   0.00084  -0.00641   2.30055
   A78        1.94316   0.00009  -0.00001   0.00005   0.00004   1.94320
   A79        1.94190  -0.00016   0.00003  -0.00085  -0.00082   1.94108
   A80        1.91584   0.00062   0.00166   0.00202   0.00367   1.91952
   A81        1.90142  -0.00015  -0.00097  -0.00139  -0.00236   1.89906
   A82        1.87971  -0.00026  -0.00047   0.00002  -0.00045   1.87926
   A83        1.87965  -0.00017  -0.00028   0.00017  -0.00011   1.87954
   A84        1.94756   0.00053   0.00218   0.00234   0.00596   1.95352
   A85        1.90629  -0.00017   0.00270  -0.00318  -0.00091   1.90538
   A86        1.91565  -0.00039  -0.00350  -0.00068  -0.00453   1.91112
   A87        1.90825   0.00026   0.00362   0.00040   0.00362   1.91187
   A88        1.92821  -0.00047  -0.00499  -0.00086  -0.00628   1.92192
   A89        1.85549   0.00022  -0.00009   0.00191   0.00199   1.85748
   A90        2.27289   0.00050   0.00181   0.00210   0.00513   2.27802
   A91        2.18444  -0.00042  -0.00153  -0.00162  -0.00403   2.18041
   A92        1.82495  -0.00006   0.00008  -0.00030  -0.00049   1.82446
   A93        1.92326  -0.00056  -0.00113   0.00018  -0.00097   1.92229
   A94        2.23726   0.00014   0.00060  -0.00134  -0.00072   2.23654
   A95        2.12255   0.00042   0.00057   0.00115   0.00174   2.12429
   A96        1.90194   0.00071   0.00113   0.00030   0.00167   1.90361
   A97        2.19253  -0.00019  -0.00050   0.00058  -0.00006   2.19247
   A98        2.18861  -0.00051  -0.00059  -0.00078  -0.00151   2.18710
   A99        1.91326   0.00027  -0.00036   0.00233   0.00215   1.91541
   A100       2.16816  -0.00013   0.00081  -0.00162  -0.00091   2.16725
   A101       2.20175  -0.00014  -0.00045  -0.00068  -0.00124   2.20051
   A102       1.86131  -0.00036   0.00028  -0.00241  -0.00234   1.85897
   A103       2.04689  -0.00096   0.00261  -0.00418  -0.00109   2.04581
   A104       2.34354   0.00151   0.00218   0.01055   0.01231   2.35585
   A105       1.84465  -0.00073   0.02764  -0.00915   0.02035   1.86499
   A106       1.77703  -0.00184  -0.00263   0.00097  -0.00279   1.77424
   A107       1.82728   0.00303   0.00473  -0.00009   0.00427   1.83154
   A108       1.80086   0.00009  -0.00269  -0.01077  -0.01327   1.78760
   A109       1.87902  -0.00110  -0.01594   0.00277  -0.01385   1.86517
   A110       2.29441   0.00029  -0.00166   0.01183   0.01121   2.30562
   A111       2.24479   0.00297  -0.00850  -0.00068  -0.00643   2.23836
   A112       1.96053   0.00032  -0.01472   0.02008   0.01320   1.97373
   A113       1.89385  -0.00205  -0.03848   0.01010  -0.02945   1.86440
   A114       1.57540   0.00098   0.11547  -0.03266   0.08098   1.65637
   A115       3.09005  -0.00322  -0.04642  -0.00116  -0.04417   3.04588
    D1        3.10123   0.00015   0.00087  -0.00064   0.00024   3.10147
    D2        1.01806  -0.00016  -0.00118  -0.00097  -0.00207   1.01598
    D3       -1.01879   0.00015  -0.00139  -0.00258  -0.00406  -1.02285
    D4        1.01148   0.00012   0.00069  -0.00092  -0.00021   1.01127
    D5       -1.07169  -0.00019  -0.00135  -0.00125  -0.00253  -1.07422
    D6       -3.10854   0.00012  -0.00156  -0.00286  -0.00452  -3.11305
    D7       -1.09938  -0.00007   0.00098  -0.00166  -0.00067  -1.10005
    D8        3.10063  -0.00038  -0.00106  -0.00199  -0.00298   3.09765
    D9        1.06379  -0.00007  -0.00127  -0.00360  -0.00497   1.05882
   D10       -2.10420   0.00022   0.12379  -0.03245   0.09125  -2.01295
   D11        0.95691   0.00066   0.11174  -0.02837   0.08331   1.04022
   D12        0.00099   0.00037   0.12310  -0.03163   0.09133   0.09232
   D13        3.06210   0.00081   0.11104  -0.02756   0.08339  -3.13769
   D14        2.02769  -0.00014   0.12507  -0.03174   0.09339   2.12108
   D15       -1.19438   0.00030   0.11302  -0.02767   0.08545  -1.10893
   D16        3.05323   0.00076  -0.00815   0.00479  -0.00306   3.05018
   D17       -0.04013  -0.00011  -0.02876   0.00531  -0.02351  -0.06364
   D18       -0.01886   0.00034   0.00234   0.00118   0.00378  -0.01507
   D19       -3.11222  -0.00052  -0.01827   0.00170  -0.01667  -3.12889
   D20       -3.07029  -0.00050   0.00797   0.00258   0.01040  -3.05988
   D21        0.05656  -0.00020   0.01481  -0.00180   0.01298   0.06954
   D22        0.00866  -0.00019  -0.00137   0.00565   0.00414   0.01280
   D23        3.13551   0.00011   0.00547   0.00127   0.00671  -3.14096
   D24        0.02237  -0.00038  -0.00247  -0.00766  -0.01041   0.01196
   D25       -3.00367  -0.00028   0.00923  -0.00331   0.00500  -2.99867
   D26        3.11900   0.00041   0.01674  -0.00834   0.00864   3.12764
   D27        0.09296   0.00051   0.02844  -0.00399   0.02405   0.11701
   D28        0.00518  -0.00005  -0.00015  -0.01081  -0.01097  -0.00579
   D29       -3.13793   0.00022   0.00411  -0.00170   0.00258  -3.13535
   D30       -3.12161  -0.00035  -0.00701  -0.00642  -0.01355  -3.13516
   D31        0.01846  -0.00008  -0.00275   0.00270   0.00000   0.01846
   D32       -0.01668   0.00026   0.00159   0.01127   0.01302  -0.00366
   D33        2.99043   0.00024  -0.00992   0.00399  -0.00549   2.98494
   D34        3.12648  -0.00002  -0.00280   0.00186  -0.00096   3.12552
   D35       -0.14959  -0.00004  -0.01431  -0.00542  -0.01948  -0.16907
   D36        1.87481   0.00052  -0.05669   0.00268  -0.05373   1.82108
   D37       -2.53208  -0.00027  -0.05189  -0.01146  -0.06291  -2.59499
   D38       -0.10688   0.00078  -0.05265   0.00336  -0.04848  -0.15536
   D39       -1.11713   0.00062  -0.04317   0.00987  -0.03355  -1.15067
   D40        0.75916  -0.00017  -0.03836  -0.00427  -0.04272   0.71644
   D41       -3.09882   0.00088  -0.03913   0.01055  -0.02829  -3.12711
   D42        1.14328  -0.00032  -0.03316   0.01465  -0.01826   1.12502
   D43       -3.03649   0.00045  -0.02929   0.01604  -0.01322  -3.04971
   D44       -0.98470  -0.00005  -0.03294   0.01410  -0.01911  -1.00381
   D45       -0.94565  -0.00046  -0.03516   0.01357  -0.02134  -0.96699
   D46        1.15777   0.00031  -0.03128   0.01495  -0.01631   1.14146
   D47       -3.07363  -0.00019  -0.03493   0.01301  -0.02219  -3.09582
   D48       -3.03437  -0.00057  -0.03546   0.01094  -0.02427  -3.05864
   D49       -0.93095   0.00020  -0.03159   0.01233  -0.01923  -0.95018
   D50        1.12083  -0.00030  -0.03524   0.01039  -0.02512   1.09572
   D51       -1.03633   0.00087  -0.05009   0.05305   0.00165  -1.03469
   D52        1.07012   0.00058  -0.04170   0.04896   0.00694   1.07706
   D53       -3.12659   0.00098  -0.05321   0.05431   0.00007  -3.12653
   D54        3.12542   0.00016  -0.05081   0.05142  -0.00018   3.12524
   D55       -1.05131  -0.00013  -0.04242   0.04732   0.00511  -1.04620
   D56        1.03516   0.00028  -0.05394   0.05268  -0.00176   1.03340
   D57        1.10544   0.00040  -0.05063   0.05357   0.00244   1.10788
   D58       -3.07129   0.00011  -0.04224   0.04948   0.00773  -3.06356
   D59       -0.98482   0.00052  -0.05376   0.05483   0.00086  -0.98396
   D60       -1.14530   0.00175   0.14227  -0.05250   0.08885  -1.05645
   D61        1.99767  -0.00050   0.14028  -0.07384   0.06682   2.06449
   D62        3.00161   0.00207   0.13317  -0.04608   0.08565   3.08726
   D63       -0.13861  -0.00017   0.13119  -0.06742   0.06362  -0.07499
   D64        0.94295   0.00215   0.15569  -0.05795   0.09736   1.04030
   D65       -2.19727  -0.00010   0.15371  -0.07929   0.07533  -2.12194
   D66       -3.01872  -0.00283  -0.00510  -0.02372  -0.02851  -3.04723
   D67        0.12154  -0.00065  -0.00314  -0.00300  -0.00698   0.11457
   D68        2.86590   0.00361   0.03650   0.02638   0.05951   2.92541
   D69       -0.27422   0.00120   0.03441   0.00353   0.03600  -0.23823
   D70       -0.83904  -0.00136   0.05159  -0.05009  -0.00434  -0.84338
   D71        0.71115  -0.00066  -0.10077   0.01695  -0.08508   0.62607
   D72       -1.00820   0.00009  -0.02472   0.00533  -0.01939  -1.02758
   D73        1.11252  -0.00032  -0.03404   0.00598  -0.02810   1.08442
   D74       -3.14067  -0.00015  -0.03238   0.00760  -0.02474   3.11777
   D75       -3.09798   0.00014  -0.02464   0.00564  -0.01900  -3.11698
   D76       -0.97727  -0.00026  -0.03395   0.00629  -0.02771  -1.00498
   D77        1.05273  -0.00009  -0.03230   0.00790  -0.02435   1.02837
   D78        1.09285   0.00006  -0.02641   0.00614  -0.02026   1.07258
   D79       -3.06962  -0.00034  -0.03572   0.00679  -0.02898  -3.09860
   D80       -1.03963  -0.00018  -0.03407   0.00841  -0.02562  -1.06525
   D81        1.30395  -0.00031   0.08222  -0.03029   0.05194   1.35589
   D82       -1.73970  -0.00020   0.07842  -0.02517   0.05319  -1.68651
   D83       -0.81941   0.00013   0.08906  -0.02979   0.05934  -0.76007
   D84        2.42012   0.00024   0.08526  -0.02467   0.06059   2.48071
   D85       -2.85210   0.00005   0.09022  -0.03305   0.05713  -2.79497
   D86        0.38743   0.00017   0.08642  -0.02793   0.05838   0.44581
   D87       -3.03729  -0.00006  -0.00694   0.00310  -0.00410  -3.04139
   D88        0.16514  -0.00008   0.00268   0.00198   0.00474   0.16988
   D89        0.02009  -0.00016  -0.00375  -0.00139  -0.00536   0.01474
   D90       -3.06067  -0.00018   0.00586  -0.00250   0.00349  -3.05718
   D91        3.05882  -0.00014   0.00453  -0.00663  -0.00191   3.05691
   D92       -0.10196  -0.00009  -0.00095  -0.00405  -0.00494  -0.10690
   D93       -0.00641  -0.00004   0.00160  -0.00274  -0.00099  -0.00740
   D94        3.11599   0.00001  -0.00389  -0.00015  -0.00402   3.11198
   D95       -0.02671   0.00029   0.00459   0.00505   0.00984  -0.01687
   D96        3.08044  -0.00021  -0.01831   0.01114  -0.00645   3.07399
   D97        3.05901   0.00034  -0.00405   0.00606   0.00187   3.06088
   D98       -0.11703  -0.00016  -0.02695   0.01216  -0.01442  -0.13145
   D99       -0.01018   0.00023   0.00121   0.00606   0.00724  -0.00294
   D100       3.10565   0.00019   0.00050   0.00068   0.00103   3.10668
   D101      -3.13249   0.00018   0.00670   0.00348   0.01028  -3.12221
   D102      -0.01666   0.00014   0.00598  -0.00190   0.00407  -0.01259
   D103       0.02233  -0.00032  -0.00350  -0.00675  -0.01036   0.01198
   D104      -3.07933   0.00030   0.02204  -0.01377   0.00799  -3.07134
   D105      -3.09288  -0.00028  -0.00277  -0.00124  -0.00399  -3.09688
   D106       0.08864   0.00034   0.02277  -0.00826   0.01435   0.10299
   D107      -1.03986  -0.00117  -0.00708  -0.01227  -0.02024  -1.06009
   D108      -2.89888   0.00104  -0.01243  -0.00642  -0.01885  -2.91772
   D109       0.90561   0.00146   0.00338  -0.01532  -0.01229   0.89331
   D110       2.05727  -0.00184  -0.03595  -0.00443  -0.04090   2.01637
   D111       0.19825   0.00036  -0.04130   0.00142  -0.03951   0.15874
   D112      -2.28045   0.00078  -0.02549  -0.00748  -0.03295  -2.31341
   D113      -1.08530   0.00055   0.00095   0.01797   0.01889  -1.06640
   D114       3.08604  -0.00001  -0.00691   0.01809   0.01109   3.09713
   D115       1.05820   0.00004  -0.00636   0.01799   0.01176   1.06996
   D116       1.03935   0.00031  -0.00028   0.01563   0.01532   1.05467
   D117      -1.07250  -0.00025  -0.00813   0.01574   0.00752  -1.06498
   D118      -3.10034  -0.00020  -0.00758   0.01565   0.00819  -3.09215
   D119       3.11818   0.00041   0.00046   0.01661   0.01705   3.13523
   D120       1.00633  -0.00015  -0.00739   0.01673   0.00924   1.01558
   D121      -1.02150  -0.00010  -0.00684   0.01663   0.00991  -1.01159
   D122       0.02164   0.00018   0.05734  -0.02875   0.02865   0.05029
   D123      -3.06697  -0.00049   0.03999  -0.03414   0.00597  -3.06100
   D124       2.13235   0.00049   0.06467  -0.03095   0.03385   2.16620
   D125      -0.95626  -0.00018   0.04732  -0.03634   0.01118  -0.94509
   D126      -2.11466   0.00065   0.06380  -0.02889   0.03476  -2.07990
   D127       1.07991  -0.00003   0.04645  -0.03428   0.01209   1.09200
   D128      -3.10486  -0.00015  -0.00766   0.00178  -0.00577  -3.11063
   D129       0.05301  -0.00008  -0.01265   0.00234  -0.01036   0.04265
   D130      -0.00801   0.00041   0.00699   0.00629   0.01331   0.00530
   D131      -3.13333   0.00048   0.00199   0.00684   0.00872  -3.12461
   D132       3.10946   0.00004   0.00642  -0.00526   0.00108   3.11054
   D133      -0.04705   0.00029   0.01158   0.00199   0.01355  -0.03350
   D134       0.00966  -0.00051  -0.00727  -0.00959  -0.01691  -0.00725
   D135       3.13633  -0.00026  -0.00211  -0.00233  -0.00443   3.13189
   D136       0.00344  -0.00015  -0.00418  -0.00066  -0.00485  -0.00141
   D137       2.91638   0.00076   0.01642   0.01514   0.03111   2.94749
   D138       3.13001  -0.00022   0.00044  -0.00120  -0.00063   3.12938
   D139      -0.24024   0.00069   0.02103   0.01460   0.03532  -0.20491
   D140      -0.00800   0.00044   0.00502   0.00967   0.01475   0.00675
   D141       3.13825   0.00009   0.00213   0.00311   0.00525  -3.13968
   D142      -3.13471   0.00019  -0.00013   0.00242   0.00231  -3.13240
   D143       0.01154  -0.00016  -0.00301  -0.00414  -0.00719   0.00435
   D144       0.00284  -0.00018  -0.00057  -0.00552  -0.00612  -0.00328
   D145      -2.85354  -0.00075  -0.02627  -0.02178  -0.04818  -2.90172
   D146       3.13966   0.00018   0.00238   0.00119   0.00361  -3.13991
   D147       0.28328  -0.00039  -0.02332  -0.01507  -0.03845   0.24483
   D148      -1.01734   0.00067  -0.03011   0.02597  -0.00480  -1.02213
   D149       0.89270  -0.00068  -0.00216   0.01320   0.01205   0.90476
   D150       3.13567  -0.00211  -0.03304   0.01551  -0.01729   3.11838
   D151       1.81610   0.00141  -0.00256   0.04407   0.04078   1.85688
   D152      -2.55705   0.00006   0.02538   0.03130   0.05764  -2.49942
   D153      -0.31409  -0.00138  -0.00550   0.03361   0.02829  -0.28579
   D154      -1.23914   0.00042   0.15371  -0.04949   0.10547  -1.13367
   D155       1.20634   0.00152   0.05256   0.00497   0.05882   1.26516
   D156       3.08679   0.00033   0.12724  -0.04028   0.08640  -3.10999
   D157      -0.75092   0.00143   0.02610   0.01418   0.03976  -0.71116
   D158       0.87172   0.00136   0.15378  -0.03819   0.11573   0.98745
   D159      -2.96599   0.00246   0.05264   0.01627   0.06908  -2.89691
   D160       1.95018   0.00194  -0.04165   0.04826   0.00470   1.95488
   D161      -0.51563   0.00023   0.04776  -0.00789   0.03647  -0.47916
   D162      -1.11600  -0.00200  -0.10909   0.04770  -0.06316  -1.17917
   D163       1.46892   0.00072  -0.17635   0.08582  -0.09473   1.37420
         Item               Value     Threshold  Converged?
 Maximum Force            0.023777     0.000450     NO 
 RMS     Force            0.001609     0.000300     NO 
 Maximum Displacement     0.306384     0.001800     NO 
 RMS     Displacement     0.069634     0.001200     NO 
 Predicted change in Energy=-2.776006D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.095171   -3.028042    2.951816
      2          6           0       -2.415139   -3.647071    1.702769
      3          6           0       -1.213198   -2.861721    1.265087
      4          6           0       -0.964349   -2.146136    0.106244
      5          7           0       -0.093391   -2.638179    2.082164
      6          6           0        0.773356   -1.804341    1.426189
      7          7           0        0.271786   -1.483703    0.221834
      8          6           0       -4.615406   -0.152666    0.970893
      9          6           0       -5.068311    0.731224   -0.211827
     10          6           0       -4.955316    0.031790   -1.593839
     11          6           0       -3.539653   -0.406949   -1.921661
     12          8           0       -2.635847    0.597276   -1.978338
     13          8           0       -3.205903   -1.609703   -2.107322
     14          6           0       -1.819997    3.847771    2.746273
     15          6           0       -1.548721    4.345288    1.301464
     16          6           0       -0.537756    3.484225    0.598785
     17          6           0       -0.656224    2.237132    0.007551
     18          7           0        0.827390    3.795974    0.519674
     19          6           0        1.487258    2.760600   -0.089212
     20          7           0        0.610160    1.792296   -0.403710
     21          6           0        5.486680   -0.007029    2.357647
     22          6           0        5.996452   -0.515717    0.989578
     23          6           0        4.909999   -0.512772   -0.051351
     24          6           0        3.595095   -0.088144    0.022700
     25          7           0        5.047956   -1.005566   -1.358421
     26          6           0        3.847955   -0.878258   -2.015087
     27          7           0        2.942545   -0.319476   -1.199653
     28         30           0        0.869181   -0.096358   -1.231224
     29          1           0       -3.990341   -3.600720    3.219725
     30          1           0       -3.397346   -1.993956    2.760562
     31          1           0       -2.429458   -3.035636    3.826186
     32          1           0       -3.123959   -3.661751    0.868170
     33          1           0       -2.145668   -4.693679    1.905042
     34          1           0       -1.594439   -2.052185   -0.768589
     35          1           0        0.042947   -3.022465    3.008661
     36          1           0        1.716021   -1.479099    1.833038
     37          1           0       -3.545138   -0.387105    0.900983
     38          1           0       -5.168180   -1.102185    0.982972
     39          1           0       -4.793301    0.354792    1.928642
     40          1           0       -6.116504    1.027388   -0.067085
     41          1           0       -4.475075    1.655493   -0.238358
     42          1           0       -5.597858   -0.853694   -1.631985
     43          1           0       -5.282002    0.736611   -2.370189
     44          1           0       -2.186325    2.814596    2.736972
     45          1           0       -2.577831    4.474947    3.230146
     46          1           0       -0.908953    3.883063    3.357065
     47          1           0       -2.484239    4.339781    0.730424
     48          1           0       -1.205917    5.389171    1.327830
     49          1           0       -1.550801    1.669492   -0.198695
     50          1           0        1.250548    4.657468    0.842537
     51          1           0        2.543393    2.756508   -0.303315
     52          1           0        5.126421    1.026587    2.290025
     53          1           0        4.675971   -0.639890    2.739544
     54          1           0        6.299470   -0.028523    3.091418
     55          1           0        6.390329   -1.536125    1.107512
     56          1           0        6.840103    0.106849    0.657589
     57          1           0        3.089559    0.368874    0.856791
     58          1           0        5.895805   -1.391665   -1.757171
     59          1           0        3.680564   -1.183643   -3.035629
     60          8           0       -0.419434   -0.268366   -2.637376
     61          1           0       -0.585365   -1.035833   -3.211571
     62          1           0       -1.628831    0.249098   -2.315568
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1707669      0.0974533      0.0854382
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.1607874817 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20131 LenP2D=   75927.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.003414   -0.003949   -0.000183 Ang=  -0.60 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46562271     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20131 LenP2D=   75927.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000143100   -0.000087740    0.000189331
      3        6          -0.000119638   -0.000048839   -0.000650979
      4        6          -0.000822381    0.001161941   -0.000072480
      5        7          -0.000088459    0.000550584    0.000060900
      6        6           0.000078433   -0.000993182   -0.000200975
      7        7           0.000272298   -0.000071899    0.000527651
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000282325    0.000323072   -0.000512377
     10        6          -0.000119727    0.000910285    0.000728552
     11        6           0.001530581   -0.000516216    0.000144475
     12        8           0.004953311   -0.000388289   -0.000639139
     13        8          -0.001663849   -0.001028170    0.000566985
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000153906    0.000648383   -0.000140502
     16        6          -0.000368637   -0.000261529   -0.000407291
     17        6          -0.000083785    0.000516664   -0.000038167
     18        7           0.000416643   -0.000439213    0.000553089
     19        6          -0.000292621    0.000161375   -0.000243325
     20        7           0.000333454    0.000128423   -0.000486481
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000358136   -0.000235863   -0.000009328
     23        6          -0.001170914    0.000242199    0.000193577
     24        6           0.000809592    0.000749849    0.000649119
     25        7          -0.000687147   -0.000099990   -0.000111117
     26        6           0.001149952    0.000909021   -0.000291690
     27        7           0.000053948   -0.001431112    0.000052792
     28       30          -0.000087756   -0.000142698    0.000203017
     29        1          -0.000099023   -0.000141405   -0.000082509
     30        1          -0.000018501    0.000072203    0.000062628
     31        1          -0.000029203   -0.000043950   -0.000046186
     32        1           0.000176215   -0.000246373    0.000005183
     33        1           0.000123446    0.000120499    0.000242064
     34        1           0.000225690   -0.000271098   -0.000129217
     35        1           0.000015677    0.000004158   -0.000022349
     36        1           0.000153364   -0.000175207   -0.000065406
     37        1           0.000351595   -0.000165662   -0.000078579
     38        1           0.000085010    0.000344797    0.000124036
     39        1           0.000093721   -0.000007196   -0.000099571
     40        1           0.000123062   -0.000071482   -0.000021522
     41        1          -0.000110745   -0.000104192    0.000257238
     42        1          -0.000186072   -0.000090642   -0.000064791
     43        1          -0.000217461   -0.000674494   -0.000243899
     44        1          -0.000087114    0.000077981    0.000058252
     45        1           0.000023680    0.000060324    0.000074251
     46        1          -0.000083453   -0.000140165    0.000069439
     47        1           0.000087473   -0.000337340    0.000082492
     48        1          -0.000160539   -0.000164868   -0.000170911
     49        1          -0.000163335   -0.000193266    0.000013999
     50        1          -0.000041100    0.000002119   -0.000076224
     51        1           0.000005521   -0.000035331    0.000041455
     52        1          -0.000145454    0.000060055    0.000136543
     53        1          -0.000054982    0.000132342   -0.000009813
     54        1          -0.000102824    0.000108710   -0.000048133
     55        1           0.000056030    0.000193338   -0.000264254
     56        1          -0.000244401    0.000079889   -0.000019068
     57        1          -0.000057608   -0.000148920    0.000092930
     58        1          -0.000144929   -0.000176121    0.000013999
     59        1          -0.000059578   -0.000104903   -0.000024115
     60        8          -0.000958826    0.001472984    0.001924131
     61        1           0.001124599   -0.000805203   -0.001663682
     62        1          -0.004161130    0.001425435   -0.000236264
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004953311 RMS     0.000661723

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004729860 RMS     0.000373721
 Search for a local minimum.
 Step number  18 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   17   18
 DE= -1.88D-03 DEPred=-2.78D-03 R= 6.77D-01
 TightC=F SS=  1.41D+00  RLast= 5.60D-01 DXNew= 1.7787D+00 1.6812D+00
 Trust test= 6.77D-01 RLast= 5.60D-01 DXMaxT set to 1.68D+00
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00162   0.00181   0.00198   0.00229   0.00235
     Eigenvalues ---    0.00242   0.00325   0.00440   0.00729   0.00851
     Eigenvalues ---    0.00993   0.01102   0.01166   0.01292   0.01416
     Eigenvalues ---    0.01436   0.01510   0.01569   0.01725   0.01813
     Eigenvalues ---    0.01854   0.01882   0.01900   0.01928   0.01948
     Eigenvalues ---    0.01969   0.02112   0.02155   0.02184   0.02274
     Eigenvalues ---    0.02280   0.02300   0.02366   0.02551   0.03035
     Eigenvalues ---    0.03400   0.03720   0.03888   0.04071   0.04167
     Eigenvalues ---    0.04225   0.04467   0.04716   0.04910   0.05133
     Eigenvalues ---    0.05339   0.05349   0.05361   0.05368   0.05424
     Eigenvalues ---    0.05449   0.05465   0.05466   0.05515   0.05520
     Eigenvalues ---    0.05560   0.06548   0.08487   0.08659   0.09212
     Eigenvalues ---    0.09287   0.09351   0.09379   0.10173   0.10943
     Eigenvalues ---    0.11382   0.12287   0.12355   0.12623   0.12811
     Eigenvalues ---    0.12954   0.13268   0.13909   0.14372   0.15400
     Eigenvalues ---    0.15654   0.15936   0.15955   0.15975   0.15989
     Eigenvalues ---    0.15992   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16007   0.16025   0.16030   0.16049   0.16159
     Eigenvalues ---    0.16404   0.16797   0.17760   0.19887   0.20415
     Eigenvalues ---    0.21585   0.21991   0.22204   0.22406   0.22629
     Eigenvalues ---    0.22818   0.22937   0.23095   0.23394   0.23527
     Eigenvalues ---    0.23713   0.24541   0.24658   0.24925   0.26034
     Eigenvalues ---    0.26488   0.27012   0.27439   0.27674   0.28209
     Eigenvalues ---    0.29528   0.31146   0.31849   0.32063   0.33039
     Eigenvalues ---    0.33745   0.33838   0.33906   0.33919   0.33942
     Eigenvalues ---    0.33951   0.34008   0.34012   0.34039   0.34049
     Eigenvalues ---    0.34115   0.34143   0.34227   0.34234   0.34272
     Eigenvalues ---    0.34290   0.34310   0.34347   0.34366   0.34379
     Eigenvalues ---    0.34419   0.35066   0.35615   0.36157   0.36207
     Eigenvalues ---    0.36354   0.36404   0.36500   0.39187   0.39534
     Eigenvalues ---    0.39950   0.42848   0.42927   0.43159   0.45002
     Eigenvalues ---    0.45347   0.45490   0.45534   0.45589   0.45644
     Eigenvalues ---    0.45718   0.49682   0.50034   0.50154   0.54172
     Eigenvalues ---    0.54495   0.55355   0.58057   0.690431000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.65659881D-04 EMin= 1.62073235D-03
 Quartic linear search produced a step of -0.15920.
 Iteration  1 RMS(Cart)=  0.02215226 RMS(Int)=  0.00043695
 Iteration  2 RMS(Cart)=  0.00053871 RMS(Int)=  0.00003326
 Iteration  3 RMS(Cart)=  0.00000130 RMS(Int)=  0.00003326
 Iteration  4 RMS(Cart)=  0.00000031 RMS(Int)=  0.00003326
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73885  -0.00028   0.00001   0.00000   0.00000  -5.73885
    Y1       -5.51553  -0.00018   0.00000   0.00000   0.00000  -5.51553
    Z1        5.47396  -0.00011  -0.00001   0.00000   0.00000   5.47396
    X8       -8.67302   0.00100  -0.00002   0.00000   0.00000  -8.67302
    Y8       -0.03651   0.00043   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84600   0.00011   0.00001   0.00000   0.00000   1.84600
   X14       -3.41502  -0.00016   0.00000   0.00000   0.00000  -3.41502
   Y14        7.49808   0.00005   0.00000   0.00000   0.00000   7.49808
   Z14        5.29479  -0.00021  -0.00001   0.00000   0.00000   5.29479
   X21       10.43325  -0.00031   0.00001   0.00000   0.00000  10.43325
   Y21        0.31748   0.00031   0.00000   0.00000   0.00000   0.31748
   Z21        4.33658   0.00011   0.00001   0.00000   0.00000   4.33658
    R1        2.93106   0.00001   0.00022  -0.00034  -0.00010   2.93096
    R2        2.07101   0.00014   0.00004   0.00025   0.00029   2.07130
    R3        2.06769   0.00006   0.00006   0.00042   0.00048   2.06817
    R4        2.07677  -0.00005   0.00002   0.00000   0.00000   2.07677
    R5        2.83648  -0.00001   0.00022   0.00051   0.00072   2.83720
    R6        2.06940  -0.00012   0.00021  -0.00050  -0.00029   2.06911
    R7        2.07777  -0.00004   0.00009  -0.00016  -0.00007   2.07770
    R8        2.61637   0.00023   0.00056  -0.00010   0.00047   2.61684
    R9        2.65340  -0.00003   0.00004   0.00001   0.00004   2.65345
   R10        2.65922   0.00028   0.00043   0.00000   0.00043   2.65965
   R11        2.04508  -0.00006   0.00005  -0.00056  -0.00052   2.04456
   R12        2.58888  -0.00059   0.00017  -0.00089  -0.00074   2.58815
   R13        1.91289  -0.00002   0.00000  -0.00014  -0.00014   1.91274
   R14        2.53875  -0.00017  -0.00009  -0.00031  -0.00040   2.53835
   R15        2.03523   0.00006   0.00007   0.00011   0.00018   2.03541
   R16        3.96076  -0.00006  -0.00017   0.00425   0.00407   3.96484
   R17        2.91852  -0.00012  -0.00075   0.00093   0.00016   2.91868
   R18        2.07468   0.00038  -0.00022   0.00131   0.00108   2.07575
   R19        2.07637  -0.00034   0.00043  -0.00154  -0.00111   2.07526
   R20        2.07564  -0.00011   0.00004  -0.00044  -0.00037   2.07527
   R21        2.93482  -0.00043  -0.00062   0.00034  -0.00030   2.93452
   R22        2.07644  -0.00014   0.00023  -0.00074  -0.00052   2.07592
   R23        2.07604  -0.00015   0.00029  -0.00054  -0.00025   2.07578
   R24        2.86844   0.00066  -0.00165   0.00143  -0.00022   2.86822
   R25        2.06871   0.00018  -0.00021   0.00050   0.00029   2.06899
   R26        2.07545  -0.00020   0.00024  -0.00129  -0.00105   2.07439
   R27        2.55536   0.00099   0.00125   0.00320   0.00450   2.55986
   R28        2.38471   0.00019  -0.00044  -0.00186  -0.00231   2.38240
   R29        2.11196  -0.00473  -0.02355  -0.01054  -0.03404   2.07792
   R30        5.48213   0.00075   0.03484   0.10632   0.14109   5.62323
   R31        2.93278   0.00040   0.00016   0.00107   0.00125   2.93404
   R32        2.07159  -0.00005   0.00008  -0.00022  -0.00012   2.07146
   R33        2.07164   0.00005  -0.00002   0.00011   0.00007   2.07171
   R34        2.07381  -0.00004  -0.00004  -0.00007  -0.00013   2.07368
   R35        2.83914   0.00008   0.00023   0.00055   0.00078   2.83993
   R36        2.07122  -0.00012   0.00020  -0.00033  -0.00012   2.07110
   R37        2.07690  -0.00021   0.00017  -0.00077  -0.00060   2.07629
   R38        2.61769  -0.00020   0.00031  -0.00033   0.00000   2.61769
   R39        2.65038   0.00019  -0.00018   0.00030   0.00011   2.65050
   R40        2.65286   0.00030  -0.00012   0.00045   0.00034   2.65320
   R41        2.03970   0.00023  -0.00025   0.00050   0.00025   2.03995
   R42        2.58980  -0.00025   0.00028  -0.00044  -0.00017   2.58963
   R43        1.91365  -0.00004   0.00003  -0.00011  -0.00008   1.91356
   R44        2.53943  -0.00026   0.00002  -0.00062  -0.00060   2.53883
   R45        2.03642   0.00000   0.00007  -0.00003   0.00004   2.03646
   R46        3.92722  -0.00021   0.00026   0.00067   0.00095   3.92816
   R47        2.92159  -0.00003   0.00028  -0.00044  -0.00016   2.92143
   R48        2.07244   0.00010  -0.00033   0.00052   0.00019   2.07263
   R49        2.07320  -0.00004  -0.00015   0.00013  -0.00002   2.07318
   R50        2.06967  -0.00011   0.00036  -0.00081  -0.00043   2.06923
   R51        2.84334  -0.00010  -0.00073   0.00032  -0.00042   2.84293
   R52        2.07894  -0.00018   0.00014  -0.00064  -0.00050   2.07844
   R53        2.07831  -0.00013   0.00022  -0.00062  -0.00039   2.07792
   R54        2.61491  -0.00076  -0.00036  -0.00072  -0.00108   2.61383
   R55        2.65257   0.00007   0.00029  -0.00027   0.00002   2.65259
   R56        2.65470   0.00063  -0.00093   0.00193   0.00098   2.65568
   R57        2.03542   0.00004   0.00005   0.00005   0.00010   2.03552
   R58        2.59617  -0.00096   0.00053  -0.00230  -0.00177   2.59440
   R59        1.91500  -0.00006   0.00003  -0.00020  -0.00017   1.91483
   R60        2.53318   0.00000   0.00009  -0.00011  -0.00003   2.53315
   R61        2.03774   0.00006  -0.00002   0.00014   0.00012   2.03786
   R62        3.94116   0.00007   0.00019   0.00090   0.00108   3.94225
   R63        3.61890  -0.00016  -0.00420   0.00007  -0.00411   3.61479
   R64        1.83823   0.00158  -0.00093   0.00294   0.00204   1.84027
   R65        2.55915  -0.00058   0.01133   0.02642   0.03779   2.59693
    A1        1.92456  -0.00021   0.00045  -0.00201  -0.00156   1.92299
    A2        1.93639   0.00015  -0.00018   0.00159   0.00139   1.93779
    A3        1.95235  -0.00002   0.00046   0.00025   0.00070   1.95305
    A4        1.88705   0.00004  -0.00020   0.00012  -0.00007   1.88697
    A5        1.87201   0.00008  -0.00036  -0.00046  -0.00081   1.87121
    A6        1.88903  -0.00003  -0.00020   0.00048   0.00029   1.88931
    A7        1.95744  -0.00003   0.00024   0.00308   0.00329   1.96073
    A8        1.91272   0.00015   0.00013   0.00105   0.00119   1.91392
    A9        1.91687  -0.00010  -0.00015  -0.00170  -0.00184   1.91503
   A10        1.87873   0.00002  -0.00049  -0.00002  -0.00050   1.87823
   A11        1.93418  -0.00003   0.00048  -0.00212  -0.00163   1.93255
   A12        1.86093   0.00000  -0.00025  -0.00038  -0.00064   1.86030
   A13        2.28950   0.00095   0.00022   0.00238   0.00261   2.29211
   A14        2.15584  -0.00100  -0.00008  -0.00193  -0.00205   2.15379
   A15        1.83530   0.00006  -0.00007   0.00002  -0.00006   1.83524
   A16        1.90968  -0.00044  -0.00007  -0.00041  -0.00050   1.90918
   A17        2.23551   0.00026   0.00007   0.00015   0.00023   2.23574
   A18        2.13765   0.00019  -0.00011   0.00054   0.00044   2.13809
   A19        1.89952   0.00018   0.00002   0.00033   0.00033   1.89984
   A20        2.18902  -0.00008   0.00003  -0.00001   0.00002   2.18904
   A21        2.19458  -0.00010  -0.00006  -0.00022  -0.00028   2.19429
   A22        1.91591  -0.00003   0.00021  -0.00020   0.00001   1.91592
   A23        2.16119   0.00000  -0.00012  -0.00018  -0.00029   2.16089
   A24        2.20602   0.00003  -0.00008   0.00040   0.00032   2.20633
   A25        1.86424   0.00023  -0.00012   0.00041   0.00029   1.86453
   A26        2.10021  -0.00049   0.00065  -0.00300  -0.00230   2.09791
   A27        2.30913   0.00025  -0.00019   0.00224   0.00201   2.31114
   A28        1.93834   0.00001   0.00016   0.00068   0.00085   1.93919
   A29        1.93420   0.00006  -0.00068   0.00132   0.00065   1.93486
   A30        1.93462  -0.00003  -0.00018  -0.00024  -0.00043   1.93418
   A31        1.88242  -0.00001  -0.00012  -0.00044  -0.00054   1.88188
   A32        1.88817   0.00000   0.00077  -0.00081  -0.00005   1.88812
   A33        1.88408  -0.00004   0.00008  -0.00060  -0.00054   1.88354
   A34        1.98492  -0.00044  -0.00153   0.00016  -0.00142   1.98349
   A35        1.91041  -0.00009   0.00066  -0.00094  -0.00027   1.91015
   A36        1.91946   0.00020   0.00044   0.00018   0.00064   1.92010
   A37        1.88390   0.00017  -0.00019  -0.00003  -0.00022   1.88369
   A38        1.89455   0.00025   0.00047   0.00123   0.00171   1.89625
   A39        1.86663  -0.00007   0.00023  -0.00063  -0.00040   1.86623
   A40        1.97166   0.00051  -0.00217  -0.00151  -0.00368   1.96798
   A41        1.93114  -0.00029   0.00062  -0.00217  -0.00157   1.92957
   A42        1.89481   0.00036  -0.00067   0.00497   0.00432   1.89913
   A43        1.88188   0.00005   0.00017   0.00068   0.00085   1.88273
   A44        1.88625  -0.00047   0.00124   0.00019   0.00144   1.88768
   A45        1.89639  -0.00019   0.00094  -0.00223  -0.00129   1.89510
   A46        2.00177  -0.00048  -0.00140  -0.00447  -0.00586   1.99591
   A47        2.15786  -0.00048   0.00159  -0.00080   0.00074   2.15860
   A48        2.12337   0.00096  -0.00016   0.00516   0.00507   2.12844
   A49        1.96441   0.00046   0.00283   0.00610   0.00907   1.97348
   A50        1.67736  -0.00158  -0.00746  -0.01248  -0.01999   1.65738
   A51        1.93119   0.00005   0.00020   0.00001   0.00020   1.93139
   A52        1.92660  -0.00001  -0.00012  -0.00021  -0.00034   1.92626
   A53        1.94199   0.00020  -0.00035   0.00129   0.00094   1.94293
   A54        1.88802  -0.00005   0.00001  -0.00055  -0.00054   1.88748
   A55        1.88857  -0.00011   0.00019  -0.00054  -0.00035   1.88821
   A56        1.88581  -0.00009   0.00009  -0.00006   0.00005   1.88586
   A57        1.94905   0.00021   0.00004   0.00213   0.00219   1.95124
   A58        1.91158  -0.00007   0.00047  -0.00120  -0.00072   1.91086
   A59        1.91417  -0.00001  -0.00042   0.00027  -0.00016   1.91401
   A60        1.90476  -0.00012   0.00083  -0.00113  -0.00031   1.90446
   A61        1.92377  -0.00009  -0.00047  -0.00072  -0.00119   1.92258
   A62        1.85824   0.00007  -0.00047   0.00055   0.00008   1.85832
   A63        2.28902   0.00032  -0.00019   0.00120   0.00104   2.29006
   A64        2.15790  -0.00028   0.00042  -0.00105  -0.00066   2.15724
   A65        1.83308  -0.00004  -0.00021  -0.00022  -0.00044   1.83264
   A66        1.91045  -0.00009   0.00013   0.00012   0.00024   1.91070
   A67        2.24708   0.00009  -0.00028   0.00021  -0.00007   2.24702
   A68        2.12355   0.00000   0.00023  -0.00041  -0.00017   2.12338
   A69        1.90265   0.00007   0.00019   0.00009   0.00028   1.90292
   A70        2.18688  -0.00005  -0.00010  -0.00014  -0.00025   2.18664
   A71        2.19342  -0.00002  -0.00008  -0.00004  -0.00012   2.19330
   A72        1.91144   0.00001  -0.00015   0.00025   0.00011   1.91155
   A73        2.16885   0.00001   0.00011  -0.00002   0.00009   2.16893
   A74        2.20241  -0.00002   0.00006  -0.00017  -0.00011   2.20229
   A75        1.86701   0.00005   0.00000  -0.00013  -0.00013   1.86688
   A76        2.11421   0.00000  -0.00090  -0.00093  -0.00177   2.11244
   A77        2.30055  -0.00006   0.00102   0.00093   0.00191   2.30247
   A78        1.94320   0.00018  -0.00001   0.00071   0.00071   1.94391
   A79        1.94108   0.00004   0.00013   0.00002   0.00016   1.94125
   A80        1.91952   0.00007  -0.00058   0.00136   0.00077   1.92028
   A81        1.89906  -0.00018   0.00038  -0.00184  -0.00146   1.89759
   A82        1.87926  -0.00012   0.00007  -0.00038  -0.00032   1.87894
   A83        1.87954  -0.00001   0.00002   0.00007   0.00009   1.87963
   A84        1.95352   0.00008  -0.00095   0.00110   0.00014   1.95365
   A85        1.90538   0.00009   0.00014   0.00098   0.00113   1.90651
   A86        1.91112   0.00004   0.00072  -0.00031   0.00042   1.91154
   A87        1.91187  -0.00006  -0.00058   0.00044  -0.00013   1.91174
   A88        1.92192  -0.00016   0.00100  -0.00254  -0.00154   1.92039
   A89        1.85748   0.00000  -0.00032   0.00032   0.00000   1.85747
   A90        2.27802   0.00045  -0.00082   0.00239   0.00157   2.27959
   A91        2.18041  -0.00070   0.00064  -0.00311  -0.00246   2.17795
   A92        1.82446   0.00025   0.00008   0.00087   0.00096   1.82542
   A93        1.92229  -0.00048   0.00015  -0.00212  -0.00198   1.92031
   A94        2.23654   0.00023   0.00011   0.00102   0.00114   2.23768
   A95        2.12429   0.00025  -0.00028   0.00112   0.00086   2.12515
   A96        1.90361   0.00024  -0.00027   0.00092   0.00065   1.90426
   A97        2.19247  -0.00004   0.00001   0.00008   0.00010   2.19257
   A98        2.18710  -0.00020   0.00024  -0.00100  -0.00075   2.18635
   A99        1.91541  -0.00020  -0.00034  -0.00083  -0.00119   1.91422
   A100       2.16725   0.00013   0.00014   0.00042   0.00058   2.16783
   A101       2.20051   0.00008   0.00020   0.00042   0.00063   2.20114
   A102       1.85897   0.00019   0.00037   0.00117   0.00156   1.86052
   A103       2.04581  -0.00035   0.00017  -0.00011   0.00011   2.04592
   A104       2.35585   0.00023  -0.00196   0.00115  -0.00077   2.35508
   A105       1.86499   0.00014  -0.00324  -0.00474  -0.00801   1.85699
   A106       1.77424   0.00023   0.00044   0.00147   0.00189   1.77614
   A107       1.83154  -0.00023  -0.00068   0.00360   0.00297   1.83451
   A108       1.78760  -0.00029   0.00211  -0.00284  -0.00074   1.78685
   A109       1.86517  -0.00006   0.00221  -0.00028   0.00197   1.86714
   A110       2.30562   0.00025  -0.00178   0.00119  -0.00062   2.30501
   A111       2.23836  -0.00052   0.00102   0.00574   0.00657   2.24493
   A112       1.97373  -0.00013  -0.00210   0.00059  -0.00170   1.97203
   A113       1.86440   0.00066   0.00469   0.00937   0.01405   1.87845
   A114       1.65637  -0.00051  -0.01289  -0.02705  -0.03971   1.61667
   A115       3.04588  -0.00038   0.00703   0.00481   0.01171   3.05759
    D1        3.10147   0.00008  -0.00004  -0.00550  -0.00554   3.09592
    D2        1.01598  -0.00003   0.00033  -0.00815  -0.00782   1.00816
    D3       -1.02285  -0.00006   0.00065  -0.00731  -0.00667  -1.02953
    D4        1.01127   0.00008   0.00003  -0.00537  -0.00533   1.00594
    D5       -1.07422  -0.00003   0.00040  -0.00801  -0.00760  -1.08182
    D6       -3.11305  -0.00006   0.00072  -0.00718  -0.00646  -3.11951
    D7       -1.10005   0.00003   0.00011  -0.00725  -0.00715  -1.10719
    D8        3.09765  -0.00008   0.00047  -0.00990  -0.00942   3.08823
    D9        1.05882  -0.00011   0.00079  -0.00906  -0.00828   1.05054
   D10       -2.01295  -0.00001  -0.01453  -0.01531  -0.02985  -2.04280
   D11        1.04022   0.00001  -0.01326  -0.00730  -0.02057   1.01965
   D12        0.09232   0.00017  -0.01454  -0.01215  -0.02669   0.06563
   D13       -3.13769   0.00019  -0.01328  -0.00413  -0.01741   3.12808
   D14        2.12108   0.00017  -0.01487  -0.01376  -0.02862   2.09246
   D15       -1.10893   0.00018  -0.01360  -0.00575  -0.01935  -1.12828
   D16        3.05018   0.00006   0.00049   0.01451   0.01499   3.06516
   D17       -0.06364  -0.00011   0.00374   0.00307   0.00681  -0.05683
   D18       -0.01507   0.00010  -0.00060   0.00769   0.00708  -0.00800
   D19       -3.12889  -0.00007   0.00265  -0.00375  -0.00110  -3.12999
   D20       -3.05988  -0.00027  -0.00166  -0.01567  -0.01731  -3.07719
   D21        0.06954  -0.00004  -0.00207  -0.00711  -0.00917   0.06037
   D22        0.01280  -0.00020  -0.00066  -0.00929  -0.00994   0.00285
   D23       -3.14096   0.00002  -0.00107  -0.00073  -0.00180   3.14042
   D24        0.01196   0.00005   0.00166  -0.00331  -0.00164   0.01031
   D25       -2.99867   0.00005  -0.00080  -0.00109  -0.00186  -3.00053
   D26        3.12764   0.00021  -0.00137   0.00736   0.00598   3.13362
   D27        0.11701   0.00022  -0.00383   0.00958   0.00576   0.12277
   D28       -0.00579   0.00025   0.00175   0.00762   0.00937   0.00358
   D29       -3.13535   0.00017  -0.00041   0.00582   0.00541  -3.12994
   D30       -3.13516   0.00002   0.00216  -0.00097   0.00119  -3.13397
   D31        0.01846  -0.00006   0.00000  -0.00277  -0.00277   0.01569
   D32       -0.00366  -0.00018  -0.00207  -0.00268  -0.00476  -0.00842
   D33        2.98494  -0.00026   0.00087  -0.00586  -0.00499   2.97995
   D34        3.12552  -0.00010   0.00015  -0.00083  -0.00068   3.12484
   D35       -0.16907  -0.00018   0.00310  -0.00401  -0.00091  -0.16998
   D36        1.82108  -0.00038   0.00855  -0.00958  -0.00102   1.82006
   D37       -2.59499  -0.00057   0.01001  -0.01357  -0.00359  -2.59857
   D38       -0.15536  -0.00027   0.00772  -0.00887  -0.00118  -0.15654
   D39       -1.15067  -0.00035   0.00534  -0.00637  -0.00101  -1.15168
   D40        0.71644  -0.00053   0.00680  -0.01036  -0.00357   0.71287
   D41       -3.12711  -0.00023   0.00450  -0.00566  -0.00117  -3.12829
   D42        1.12502   0.00004   0.00291  -0.01360  -0.01068   1.11434
   D43       -3.04971  -0.00010   0.00211  -0.01422  -0.01210  -3.06181
   D44       -1.00381  -0.00012   0.00304  -0.01544  -0.01237  -1.01618
   D45       -0.96699   0.00001   0.00340  -0.01437  -0.01100  -0.97799
   D46        1.14146  -0.00013   0.00260  -0.01499  -0.01242   1.12904
   D47       -3.09582  -0.00016   0.00353  -0.01621  -0.01269  -3.10851
   D48       -3.05864   0.00003   0.00386  -0.01433  -0.01046  -3.06910
   D49       -0.95018  -0.00010   0.00306  -0.01495  -0.01189  -0.96207
   D50        1.09572  -0.00013   0.00400  -0.01617  -0.01216   1.08356
   D51       -1.03469  -0.00040  -0.00026  -0.01413  -0.01440  -1.04908
   D52        1.07706  -0.00019  -0.00110  -0.01587  -0.01698   1.06008
   D53       -3.12653  -0.00038  -0.00001  -0.01680  -0.01682   3.13984
   D54        3.12524  -0.00012   0.00003  -0.01301  -0.01298   3.11226
   D55       -1.04620   0.00009  -0.00081  -0.01475  -0.01556  -1.06176
   D56        1.03340  -0.00010   0.00028  -0.01568  -0.01540   1.01800
   D57        1.10788  -0.00026  -0.00039  -0.01289  -0.01328   1.09460
   D58       -3.06356  -0.00005  -0.00123  -0.01463  -0.01586  -3.07942
   D59       -0.98396  -0.00023  -0.00014  -0.01556  -0.01570  -0.99966
   D60       -1.05645  -0.00034  -0.01414  -0.00154  -0.01571  -1.07216
   D61        2.06449   0.00002  -0.01064  -0.00747  -0.01813   2.04635
   D62        3.08726  -0.00034  -0.01363   0.00172  -0.01193   3.07533
   D63       -0.07499   0.00003  -0.01013  -0.00422  -0.01435  -0.08934
   D64        1.04030   0.00011  -0.01550   0.00388  -0.01163   1.02867
   D65       -2.12194   0.00047  -0.01199  -0.00206  -0.01405  -2.13599
   D66       -3.04723   0.00059   0.00454  -0.00779  -0.00328  -3.05051
   D67        0.11457   0.00025   0.00111  -0.00191  -0.00085   0.11372
   D68        2.92541  -0.00051  -0.00947   0.00441  -0.00513   2.92028
   D69       -0.23823  -0.00014  -0.00573  -0.00204  -0.00786  -0.24608
   D70       -0.84338   0.00021   0.00069  -0.03691  -0.03614  -0.87952
   D71        0.62607  -0.00018   0.01355   0.01757   0.03126   0.65733
   D72       -1.02758  -0.00006   0.00309  -0.01299  -0.00991  -1.03750
   D73        1.08442  -0.00012   0.00447  -0.01383  -0.00936   1.07506
   D74        3.11777  -0.00007   0.00394  -0.01371  -0.00977   3.10800
   D75       -3.11698  -0.00001   0.00302  -0.01218  -0.00915  -3.12613
   D76       -1.00498  -0.00008   0.00441  -0.01302  -0.00859  -1.01357
   D77        1.02837  -0.00003   0.00388  -0.01289  -0.00900   1.01937
   D78        1.07258  -0.00003   0.00323  -0.01281  -0.00960   1.06298
   D79       -3.09860  -0.00009   0.00461  -0.01365  -0.00905  -3.10765
   D80       -1.06525  -0.00004   0.00408  -0.01352  -0.00946  -1.07471
   D81        1.35589   0.00008  -0.00827  -0.00676  -0.01501   1.34088
   D82       -1.68651   0.00015  -0.00847  -0.00566  -0.01411  -1.70062
   D83       -0.76007   0.00011  -0.00945  -0.00588  -0.01532  -0.77539
   D84        2.48071   0.00018  -0.00965  -0.00477  -0.01441   2.46630
   D85       -2.79497   0.00015  -0.00910  -0.00547  -0.01456  -2.80952
   D86        0.44581   0.00022  -0.00929  -0.00436  -0.01365   0.43216
   D87       -3.04139   0.00004   0.00065  -0.00575  -0.00510  -3.04649
   D88        0.16988  -0.00003  -0.00076  -0.00442  -0.00517   0.16471
   D89        0.01474  -0.00003   0.00085  -0.00676  -0.00590   0.00883
   D90       -3.05718  -0.00011  -0.00056  -0.00542  -0.00598  -3.06315
   D91        3.05691   0.00007   0.00030   0.00459   0.00489   3.06181
   D92       -0.10690  -0.00004   0.00079   0.00027   0.00106  -0.10584
   D93       -0.00740   0.00010   0.00016   0.00537   0.00552  -0.00188
   D94        3.11198  -0.00001   0.00064   0.00105   0.00169   3.11366
   D95       -0.01687  -0.00005  -0.00157   0.00574   0.00418  -0.01269
   D96        3.07399  -0.00010   0.00103   0.00356   0.00460   3.07859
   D97        3.06088   0.00003  -0.00030   0.00455   0.00425   3.06513
   D98       -0.13145  -0.00003   0.00230   0.00237   0.00467  -0.12678
   D99       -0.00294  -0.00013  -0.00115  -0.00198  -0.00312  -0.00607
   D100       3.10668   0.00000  -0.00016  -0.00027  -0.00043   3.10625
   D101      -3.12221  -0.00003  -0.00164   0.00236   0.00073  -3.12148
   D102      -0.01259   0.00010  -0.00065   0.00407   0.00342  -0.00917
   D103       0.01198   0.00011   0.00165  -0.00226  -0.00061   0.01137
   D104      -3.07134   0.00017  -0.00127   0.00033  -0.00093  -3.07227
   D105      -3.09688  -0.00003   0.00064  -0.00401  -0.00337  -3.10025
   D106       0.10299   0.00004  -0.00229  -0.00142  -0.00370   0.09930
   D107      -1.06009   0.00018   0.00322   0.01139   0.01460  -1.04550
   D108      -2.91772   0.00000   0.00300   0.01237   0.01535  -2.90237
   D109       0.89331  -0.00005   0.00196   0.01323   0.01526   0.90857
   D110       2.01637   0.00011   0.00651   0.00853   0.01502   2.03139
   D111       0.15874  -0.00007   0.00629   0.00952   0.01578   0.17452
   D112      -2.31341  -0.00012   0.00525   0.01037   0.01568  -2.29773
   D113      -1.06640   0.00009  -0.00301   0.01102   0.00800  -1.05840
   D114       3.09713   0.00005  -0.00177   0.00907   0.00730   3.10442
   D115       1.06996  -0.00003  -0.00187   0.00831   0.00643   1.07639
   D116       1.05467   0.00002  -0.00244   0.00917   0.00674   1.06141
   D117      -1.06498  -0.00002  -0.00120   0.00722   0.00604  -1.05894
   D118      -3.09215  -0.00010  -0.00130   0.00646   0.00517  -3.08698
   D119       3.13523   0.00008  -0.00271   0.01016   0.00745  -3.14051
   D120       1.01558   0.00004  -0.00147   0.00821   0.00674   1.02232
   D121      -1.01159  -0.00004  -0.00158   0.00745   0.00587  -1.00572
   D122       0.05029   0.00015  -0.00456   0.02227   0.01772   0.06801
   D123      -3.06100   0.00008  -0.00095   0.01486   0.01392  -3.04708
   D124       2.16620   0.00028  -0.00539   0.02454   0.01915   2.18535
   D125      -0.94509   0.00021  -0.00178   0.01713   0.01535  -0.92973
   D126      -2.07990   0.00015  -0.00553   0.02371   0.01818  -2.06173
   D127       1.09200   0.00009  -0.00192   0.01630   0.01438   1.10637
   D128      -3.11063  -0.00007   0.00092  -0.00105  -0.00012  -3.11075
   D129       0.04265  -0.00009   0.00165  -0.00378  -0.00212   0.04053
   D130       0.00530  -0.00003  -0.00212   0.00516   0.00305   0.00835
   D131      -3.12461  -0.00005  -0.00139   0.00243   0.00105  -3.12356
   D132       3.11054   0.00019  -0.00017   0.00460   0.00443   3.11497
   D133      -0.03350   0.00012  -0.00216   0.00494   0.00279  -0.03071
   D134      -0.00725   0.00014   0.00269  -0.00126   0.00142  -0.00583
   D135       3.13189   0.00007   0.00071  -0.00092  -0.00022   3.13167
   D136      -0.00141  -0.00009   0.00077  -0.00725  -0.00649  -0.00790
   D137       2.94749   0.00022  -0.00495   0.00217  -0.00274   2.94474
   D138       3.12938  -0.00008   0.00010  -0.00472  -0.00463   3.12475
   D139      -0.20491   0.00024  -0.00562   0.00470  -0.00089  -0.20580
   D140       0.00675  -0.00020  -0.00235  -0.00327  -0.00562   0.00113
   D141      -3.13968  -0.00006  -0.00084  -0.00203  -0.00285   3.14065
   D142      -3.13240  -0.00014  -0.00037  -0.00361  -0.00399  -3.13639
   D143       0.00435   0.00001   0.00115  -0.00237  -0.00122   0.00313
   D144      -0.00328   0.00018   0.00097   0.00633   0.00731   0.00403
   D145      -2.90172  -0.00012   0.00767  -0.00534   0.00235  -2.89936
   D146      -3.13991   0.00004  -0.00058   0.00506   0.00448  -3.13543
   D147       0.24483  -0.00026   0.00612  -0.00662  -0.00048   0.24435
   D148      -1.02213  -0.00012   0.00076   0.00085   0.00166  -1.02048
   D149       0.90476   0.00001  -0.00192  -0.00460  -0.00653   0.89823
   D150       3.11838  -0.00023   0.00275  -0.00760  -0.00482   3.11356
   D151       1.85688   0.00027  -0.00649   0.01361   0.00713   1.86401
   D152      -2.49942   0.00040  -0.00918   0.00816  -0.00105  -2.50046
   D153      -0.28579   0.00016  -0.00450   0.00516   0.00066  -0.28514
   D154      -1.13367  -0.00024  -0.01679  -0.04023  -0.05704  -1.19071
   D155       1.26516   0.00007  -0.00936  -0.01236  -0.02173   1.24343
   D156      -3.10999  -0.00027  -0.01375  -0.03637  -0.05017   3.12303
   D157      -0.71116   0.00004  -0.00633  -0.00851  -0.01485  -0.72601
   D158       0.98745   0.00005  -0.01842  -0.03243  -0.05090   0.93655
   D159      -2.89691   0.00036  -0.01100  -0.00456  -0.01558  -2.91249
   D160       1.95488  -0.00050  -0.00075   0.01264   0.01212   1.96700
   D161      -0.47916  -0.00056  -0.00581  -0.01111  -0.01676  -0.49592
   D162      -1.17917   0.00028   0.01006   0.04586   0.05597  -1.12320
   D163       1.37420   0.00009   0.01508   0.06723   0.08235   1.45655
         Item               Value     Threshold  Converged?
 Maximum Force            0.004701     0.000450     NO 
 RMS     Force            0.000374     0.000300     NO 
 Maximum Displacement     0.094851     0.001800     NO 
 RMS     Displacement     0.022278     0.001200     NO 
 Predicted change in Energy=-1.840459D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.111507   -3.037554    2.952357
      2          6           0       -2.436874   -3.630995    1.688120
      3          6           0       -1.235461   -2.840061    1.257797
      4          6           0       -0.976633   -2.127969    0.098692
      5          7           0       -0.121670   -2.615627    2.082852
      6          6           0        0.757094   -1.795321    1.426614
      7          7           0        0.264075   -1.474500    0.219017
      8          6           0       -4.621547   -0.158696    0.968695
      9          6           0       -5.044668    0.745433   -0.209859
     10          6           0       -4.947242    0.049739   -1.594763
     11          6           0       -3.538239   -0.408809   -1.923620
     12          8           0       -2.627372    0.591368   -1.994069
     13          8           0       -3.217939   -1.616122   -2.094490
     14          6           0       -1.820989    3.835491    2.750023
     15          6           0       -1.540497    4.339722    1.308592
     16          6           0       -0.530227    3.479392    0.603132
     17          6           0       -0.646470    2.230151    0.016001
     18          7           0        0.833598    3.795397    0.517345
     19          6           0        1.493487    2.763696   -0.097525
     20          7           0        0.618780    1.791797   -0.406180
     21          6           0        5.478053   -0.035142    2.375554
     22          6           0        5.993472   -0.528018    1.003915
     23          6           0        4.909253   -0.522231   -0.039009
     24          6           0        3.597055   -0.090114    0.028816
     25          7           0        5.051364   -1.017486   -1.344717
     26          6           0        3.857228   -0.883248   -2.008699
     27          7           0        2.949504   -0.323768   -1.196349
     28         30           0        0.876332   -0.095372   -1.238782
     29          1           0       -4.008766   -3.613050    3.207566
     30          1           0       -3.409871   -1.997680    2.786778
     31          1           0       -2.445295   -3.069536    3.825796
     32          1           0       -3.148858   -3.631041    0.856290
     33          1           0       -2.166660   -4.681104    1.870037
     34          1           0       -1.599057   -2.036300   -0.781515
     35          1           0        0.006359   -2.996205    3.011980
     36          1           0        1.700383   -1.476565    1.837375
     37          1           0       -3.560572   -0.433518    0.895353
     38          1           0       -5.209064   -1.086428    0.980362
     39          1           0       -4.777644    0.352183    1.928199
     40          1           0       -6.084392    1.069927   -0.066859
     41          1           0       -4.426070    1.652958   -0.228404
     42          1           0       -5.602951   -0.826272   -1.631895
     43          1           0       -5.266044    0.758414   -2.370095
     44          1           0       -2.201598    2.807660    2.733005
     45          1           0       -2.571404    4.469425    3.236729
     46          1           0       -0.911138    3.853686    3.363213
     47          1           0       -2.473774    4.341940    0.734000
     48          1           0       -1.192934    5.381479    1.342383
     49          1           0       -1.539539    1.656449   -0.180466
     50          1           0        1.255234    4.658714    0.837178
     51          1           0        2.548418    2.763593   -0.317633
     52          1           0        5.103871    0.994106    2.315716
     53          1           0        4.675204   -0.680339    2.753367
     54          1           0        6.290769   -0.050917    3.109208
     55          1           0        6.394263   -1.546525    1.112108
     56          1           0        6.832716    0.103399    0.678220
     57          1           0        3.089716    0.371584    0.859296
     58          1           0        5.899092   -1.408560   -1.738620
     59          1           0        3.694401   -1.186415   -3.030707
     60          8           0       -0.402762   -0.262044   -2.651293
     61          1           0       -0.546006   -1.011525   -3.256353
     62          1           0       -1.635440    0.248523   -2.322120
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709894      0.0973700      0.0855276
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.7024802326 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20135 LenP2D=   75956.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000450    0.000993    0.001157 Ang=  -0.18 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46593503     A.U. after   10 cycles
            NFock= 10  Conv=0.81D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20135 LenP2D=   75956.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000104705    0.000229272    0.000169743
      3        6          -0.000475124    0.000412060   -0.000114038
      4        6          -0.000228767    0.000517241    0.000166419
      5        7           0.000390332   -0.000537866   -0.000269362
      6        6          -0.000131056   -0.000041887    0.000151953
      7        7           0.000259303   -0.000048019    0.000006012
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000028605    0.000176481   -0.000412286
     10        6          -0.000026013    0.000452251    0.000750082
     11        6           0.000936967    0.000172324    0.000081224
     12        8           0.001793830   -0.000518315    0.000510892
     13        8          -0.001098361   -0.000484178    0.000384558
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000162320    0.000264619    0.000109430
     16        6          -0.000253285   -0.000531288    0.000378842
     17        6          -0.000187555    0.000576384   -0.000548648
     18        7           0.000273156   -0.000022863    0.000127358
     19        6          -0.000168090    0.000026935   -0.000093851
     20        7           0.000038244   -0.000053316   -0.000063827
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000193475   -0.000076439    0.000043673
     23        6          -0.000423126    0.000132601    0.000195378
     24        6           0.000397777    0.000000457    0.000003953
     25        7           0.000131588    0.000118199   -0.000132858
     26        6           0.000338057    0.000424845    0.000279093
     27        7          -0.000470716   -0.000238021   -0.000128984
     28       30          -0.000065742   -0.000365247    0.000210465
     29        1          -0.000036107   -0.000028480   -0.000029087
     30        1           0.000007715   -0.000035688    0.000045938
     31        1           0.000025337   -0.000006359   -0.000048540
     32        1           0.000063575   -0.000181363   -0.000024281
     33        1           0.000179649    0.000050369    0.000177730
     34        1           0.000193677   -0.000296004   -0.000199721
     35        1           0.000018972   -0.000106362   -0.000028322
     36        1           0.000076522   -0.000049044   -0.000069598
     37        1          -0.000049124   -0.000024158   -0.000045427
     38        1          -0.000067767    0.000030254    0.000047501
     39        1           0.000082506    0.000072749    0.000028341
     40        1          -0.000039922   -0.000017233    0.000081675
     41        1          -0.000051164   -0.000030934    0.000097924
     42        1          -0.000059001   -0.000099879   -0.000039962
     43        1          -0.000169613   -0.000217969   -0.000205613
     44        1          -0.000059289   -0.000003689    0.000008314
     45        1           0.000019178    0.000061968    0.000030038
     46        1          -0.000019428   -0.000062986    0.000002797
     47        1          -0.000004938   -0.000265454    0.000065844
     48        1          -0.000108948    0.000020059   -0.000135513
     49        1           0.000059084    0.000008243   -0.000039887
     50        1          -0.000037420    0.000052122   -0.000092329
     51        1          -0.000009849   -0.000008786   -0.000001868
     52        1          -0.000006272    0.000069854    0.000059889
     53        1          -0.000054854    0.000058450   -0.000061655
     54        1           0.000035337    0.000080079    0.000022957
     55        1           0.000098662    0.000068844   -0.000127735
     56        1          -0.000069381    0.000167044    0.000039990
     57        1          -0.000123701   -0.000300542    0.000046122
     58        1          -0.000002227   -0.000124888    0.000071932
     59        1          -0.000133647   -0.000202720    0.000088657
     60        8          -0.000538272    0.000118004    0.001025068
     61        1           0.001258157    0.000385137   -0.000624928
     62        1          -0.001785703    0.000469521   -0.001546504
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001793830 RMS     0.000340946

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001539924 RMS     0.000176011
 Search for a local minimum.
 Step number  19 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19
 DE= -3.12D-04 DEPred=-1.84D-04 R= 1.70D+00
 TightC=F SS=  1.41D+00  RLast= 2.51D-01 DXNew= 2.8275D+00 7.5412D-01
 Trust test= 1.70D+00 RLast= 2.51D-01 DXMaxT set to 1.68D+00
 ITU=  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00119   0.00175   0.00193   0.00229   0.00239
     Eigenvalues ---    0.00241   0.00321   0.00418   0.00661   0.00833
     Eigenvalues ---    0.00864   0.01004   0.01134   0.01192   0.01414
     Eigenvalues ---    0.01437   0.01477   0.01599   0.01746   0.01782
     Eigenvalues ---    0.01849   0.01887   0.01899   0.01929   0.01964
     Eigenvalues ---    0.01995   0.02140   0.02163   0.02262   0.02280
     Eigenvalues ---    0.02298   0.02342   0.02460   0.02625   0.03099
     Eigenvalues ---    0.03459   0.03688   0.03892   0.03949   0.04168
     Eigenvalues ---    0.04201   0.04391   0.04713   0.04912   0.05101
     Eigenvalues ---    0.05330   0.05345   0.05356   0.05373   0.05418
     Eigenvalues ---    0.05446   0.05463   0.05466   0.05521   0.05522
     Eigenvalues ---    0.05551   0.06518   0.08474   0.08525   0.09192
     Eigenvalues ---    0.09304   0.09368   0.09397   0.10086   0.10941
     Eigenvalues ---    0.11371   0.12259   0.12279   0.12622   0.12840
     Eigenvalues ---    0.12912   0.13261   0.13887   0.14436   0.15405
     Eigenvalues ---    0.15639   0.15920   0.15956   0.15976   0.15986
     Eigenvalues ---    0.15989   0.15995   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16005
     Eigenvalues ---    0.16013   0.16028   0.16044   0.16063   0.16160
     Eigenvalues ---    0.16360   0.16837   0.17687   0.19563   0.20395
     Eigenvalues ---    0.21657   0.21804   0.22206   0.22301   0.22641
     Eigenvalues ---    0.22831   0.23010   0.23087   0.23512   0.23580
     Eigenvalues ---    0.24081   0.24496   0.24536   0.24862   0.25982
     Eigenvalues ---    0.26457   0.27015   0.27433   0.27665   0.27913
     Eigenvalues ---    0.29469   0.30677   0.31846   0.32056   0.32796
     Eigenvalues ---    0.33797   0.33838   0.33918   0.33919   0.33941
     Eigenvalues ---    0.33989   0.34007   0.34025   0.34045   0.34076
     Eigenvalues ---    0.34119   0.34150   0.34216   0.34228   0.34272
     Eigenvalues ---    0.34292   0.34314   0.34344   0.34365   0.34374
     Eigenvalues ---    0.34421   0.35015   0.35648   0.36065   0.36209
     Eigenvalues ---    0.36351   0.36404   0.36467   0.39185   0.39503
     Eigenvalues ---    0.39922   0.42846   0.42917   0.43157   0.45176
     Eigenvalues ---    0.45446   0.45501   0.45532   0.45591   0.45647
     Eigenvalues ---    0.46193   0.49828   0.50122   0.50160   0.54171
     Eigenvalues ---    0.54491   0.55355   0.58377   0.690561000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18
 RFO step:  Lambda=-5.53753406D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.77818   -0.77818
 Iteration  1 RMS(Cart)=  0.03950861 RMS(Int)=  0.00128509
 Iteration  2 RMS(Cart)=  0.00265326 RMS(Int)=  0.00015375
 Iteration  3 RMS(Cart)=  0.00000425 RMS(Int)=  0.00015373
 Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.00015373
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73885   0.00003   0.00000   0.00000   0.00000  -5.73885
    Y1       -5.51553  -0.00015   0.00000   0.00000   0.00000  -5.51553
    Z1        5.47396   0.00004   0.00000   0.00000   0.00000   5.47396
    X8       -8.67302   0.00012   0.00000   0.00000   0.00000  -8.67302
    Y8       -0.03651   0.00019   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84600   0.00021   0.00000   0.00000   0.00000   1.84600
   X14       -3.41502  -0.00012   0.00000   0.00000   0.00000  -3.41502
   Y14        7.49808  -0.00008   0.00000   0.00000   0.00000   7.49808
   Z14        5.29479   0.00002   0.00000   0.00000   0.00000   5.29479
   X21       10.43325  -0.00008   0.00000   0.00000   0.00000  10.43325
   Y21        0.31748   0.00027   0.00000   0.00000   0.00000   0.31748
   Z21        4.33658   0.00015   0.00000   0.00000   0.00000   4.33658
    R1        2.93096  -0.00001  -0.00008  -0.00069  -0.00063   2.93034
    R2        2.07130   0.00004   0.00023   0.00032   0.00052   2.07182
    R3        2.06817  -0.00004   0.00037   0.00008   0.00043   2.06860
    R4        2.07677  -0.00002   0.00000   0.00000  -0.00002   2.07675
    R5        2.83720  -0.00010   0.00056  -0.00001   0.00058   2.83778
    R6        2.06911  -0.00002  -0.00022   0.00001  -0.00022   2.06889
    R7        2.07770   0.00002  -0.00005   0.00022   0.00017   2.07787
    R8        2.61684   0.00004   0.00037  -0.00006   0.00037   2.61721
    R9        2.65345   0.00004   0.00003   0.00018   0.00022   2.65366
   R10        2.65965   0.00004   0.00034   0.00002   0.00038   2.66004
   R11        2.04456   0.00002  -0.00040  -0.00024  -0.00064   2.04392
   R12        2.58815  -0.00016  -0.00057   0.00004  -0.00056   2.58759
   R13        1.91274   0.00002  -0.00011   0.00003  -0.00008   1.91267
   R14        2.53835  -0.00001  -0.00031   0.00002  -0.00030   2.53805
   R15        2.03541   0.00003   0.00014   0.00016   0.00029   2.03570
   R16        3.96484  -0.00015   0.00317   0.00099   0.00420   3.96903
   R17        2.91868  -0.00011   0.00012  -0.00040  -0.00030   2.91838
   R18        2.07575  -0.00004   0.00084   0.00017   0.00091   2.07667
   R19        2.07526   0.00001  -0.00086  -0.00006  -0.00095   2.07431
   R20        2.07527   0.00005  -0.00029   0.00004  -0.00013   2.07514
   R21        2.93452  -0.00035  -0.00023  -0.00071  -0.00106   2.93346
   R22        2.07592   0.00004  -0.00040   0.00030  -0.00010   2.07582
   R23        2.07578  -0.00005  -0.00020   0.00009  -0.00011   2.07568
   R24        2.86822   0.00055  -0.00017   0.00179   0.00151   2.86972
   R25        2.06899   0.00012   0.00022   0.00041   0.00064   2.06963
   R26        2.07439   0.00005  -0.00082  -0.00032  -0.00114   2.07326
   R27        2.55986  -0.00011   0.00350   0.00168   0.00546   2.56532
   R28        2.38240   0.00006  -0.00180  -0.00056  -0.00225   2.38015
   R29        2.07792  -0.00154  -0.02649  -0.01438  -0.04078   2.03713
   R30        5.62323   0.00086   0.10980   0.11316   0.22260   5.84582
   R31        2.93404  -0.00002   0.00098  -0.00089   0.00019   2.93423
   R32        2.07146   0.00002  -0.00010   0.00017   0.00013   2.07159
   R33        2.07171   0.00004   0.00006   0.00026   0.00024   2.07195
   R34        2.07368  -0.00002  -0.00010  -0.00001  -0.00016   2.07352
   R35        2.83993   0.00001   0.00061   0.00032   0.00101   2.84094
   R36        2.07110  -0.00003  -0.00010   0.00001  -0.00009   2.07101
   R37        2.07629  -0.00002  -0.00047   0.00005  -0.00042   2.07587
   R38        2.61769  -0.00011   0.00000   0.00007   0.00019   2.61788
   R39        2.65050   0.00016   0.00009   0.00045   0.00051   2.65101
   R40        2.65320   0.00015   0.00027   0.00057   0.00092   2.65411
   R41        2.03995  -0.00005   0.00019  -0.00049  -0.00030   2.03965
   R42        2.58963  -0.00008  -0.00013  -0.00015  -0.00031   2.58932
   R43        1.91356   0.00000  -0.00006   0.00002  -0.00005   1.91352
   R44        2.53883  -0.00010  -0.00047  -0.00033  -0.00080   2.53803
   R45        2.03646  -0.00001   0.00003  -0.00001   0.00003   2.03649
   R46        3.92816   0.00004   0.00074   0.00423   0.00506   3.93322
   R47        2.92143  -0.00016  -0.00013  -0.00082  -0.00101   2.92042
   R48        2.07263   0.00007   0.00015   0.00037   0.00052   2.07315
   R49        2.07318  -0.00002  -0.00001   0.00001  -0.00003   2.07316
   R50        2.06923   0.00004  -0.00034   0.00007  -0.00022   2.06901
   R51        2.84293   0.00008  -0.00033   0.00035  -0.00002   2.84290
   R52        2.07844  -0.00004  -0.00039  -0.00002  -0.00041   2.07803
   R53        2.07792   0.00003  -0.00031   0.00022  -0.00009   2.07784
   R54        2.61383  -0.00009  -0.00084  -0.00012  -0.00098   2.61286
   R55        2.65259  -0.00009   0.00002  -0.00014  -0.00015   2.65244
   R56        2.65568   0.00027   0.00077   0.00100   0.00173   2.65742
   R57        2.03552  -0.00003   0.00008  -0.00010  -0.00002   2.03550
   R58        2.59440  -0.00008  -0.00137  -0.00002  -0.00141   2.59300
   R59        1.91483   0.00002  -0.00013   0.00006  -0.00007   1.91476
   R60        2.53315  -0.00007  -0.00002  -0.00028  -0.00029   2.53286
   R61        2.03786  -0.00001   0.00009  -0.00004   0.00005   2.03791
   R62        3.94225   0.00001   0.00084   0.00057   0.00139   3.94363
   R63        3.61479   0.00001  -0.00320  -0.00189  -0.00506   3.60973
   R64        1.84027  -0.00002   0.00159  -0.00086   0.00090   1.84116
   R65        2.59693  -0.00021   0.02940   0.02703   0.05649   2.65342
    A1        1.92299  -0.00005  -0.00122  -0.00037  -0.00162   1.92137
    A2        1.93779   0.00008   0.00108   0.00109   0.00214   1.93993
    A3        1.95305  -0.00007   0.00054  -0.00020   0.00031   1.95336
    A4        1.88697  -0.00001  -0.00006  -0.00034  -0.00036   1.88661
    A5        1.87121   0.00005  -0.00063  -0.00025  -0.00085   1.87036
    A6        1.88931   0.00000   0.00022   0.00003   0.00028   1.88959
    A7        1.96073   0.00001   0.00256   0.00276   0.00532   1.96605
    A8        1.91392   0.00000   0.00093   0.00050   0.00141   1.91533
    A9        1.91503   0.00003  -0.00143  -0.00074  -0.00216   1.91286
   A10        1.87823   0.00006  -0.00039   0.00073   0.00032   1.87855
   A11        1.93255  -0.00012  -0.00127  -0.00333  -0.00460   1.92795
   A12        1.86030   0.00002  -0.00050  -0.00001  -0.00050   1.85979
   A13        2.29211   0.00046   0.00203   0.00215   0.00408   2.29619
   A14        2.15379  -0.00048  -0.00159  -0.00075  -0.00253   2.15126
   A15        1.83524   0.00002  -0.00005  -0.00001  -0.00017   1.83508
   A16        1.90918  -0.00012  -0.00039  -0.00011  -0.00051   1.90867
   A17        2.23574   0.00010   0.00018  -0.00021  -0.00005   2.23569
   A18        2.13809   0.00003   0.00034   0.00035   0.00067   2.13877
   A19        1.89984   0.00004   0.00025  -0.00002   0.00022   1.90006
   A20        2.18904  -0.00005   0.00002  -0.00031  -0.00030   2.18874
   A21        2.19429   0.00002  -0.00022   0.00029   0.00005   2.19434
   A22        1.91592  -0.00003   0.00001  -0.00006  -0.00008   1.91585
   A23        2.16089   0.00006  -0.00023   0.00020  -0.00004   2.16086
   A24        2.20633  -0.00003   0.00025  -0.00023   0.00002   2.20635
   A25        1.86453   0.00009   0.00023   0.00011   0.00031   1.86483
   A26        2.09791  -0.00023  -0.00179  -0.00495  -0.00665   2.09126
   A27        2.31114   0.00013   0.00156   0.00483   0.00633   2.31747
   A28        1.93919  -0.00003   0.00066   0.00115   0.00187   1.94106
   A29        1.93486   0.00001   0.00051   0.00004   0.00057   1.93543
   A30        1.93418  -0.00002  -0.00034  -0.00094  -0.00134   1.93284
   A31        1.88188   0.00002  -0.00042  -0.00053  -0.00087   1.88101
   A32        1.88812   0.00001  -0.00004  -0.00030  -0.00036   1.88775
   A33        1.88354   0.00001  -0.00042   0.00056   0.00008   1.88362
   A34        1.98349  -0.00041  -0.00111  -0.00104  -0.00244   1.98105
   A35        1.91015  -0.00001  -0.00021  -0.00109  -0.00117   1.90898
   A36        1.92010   0.00015   0.00050   0.00016   0.00072   1.92082
   A37        1.88369   0.00022  -0.00017   0.00133   0.00124   1.88492
   A38        1.89625   0.00013   0.00133   0.00051   0.00192   1.89817
   A39        1.86623  -0.00006  -0.00031   0.00022  -0.00013   1.86611
   A40        1.96798   0.00036  -0.00287  -0.00081  -0.00398   1.96400
   A41        1.92957  -0.00009  -0.00122  -0.00189  -0.00309   1.92648
   A42        1.89913   0.00007   0.00336   0.00185   0.00534   1.90446
   A43        1.88273  -0.00010   0.00066  -0.00030   0.00041   1.88314
   A44        1.88768  -0.00019   0.00112   0.00121   0.00244   1.89013
   A45        1.89510  -0.00007  -0.00100   0.00001  -0.00102   1.89408
   A46        1.99591  -0.00002  -0.00456  -0.00391  -0.00838   1.98753
   A47        2.15860  -0.00019   0.00058  -0.00008   0.00038   2.15898
   A48        2.12844   0.00022   0.00395   0.00392   0.00787   2.13631
   A49        1.97348   0.00055   0.00706   0.01116   0.01805   1.99152
   A50        1.65738  -0.00059  -0.01555  -0.01560  -0.03170   1.62568
   A51        1.93139   0.00001   0.00015   0.00017   0.00026   1.93165
   A52        1.92626  -0.00003  -0.00026  -0.00065  -0.00090   1.92536
   A53        1.94293   0.00005   0.00073   0.00049   0.00121   1.94414
   A54        1.88748   0.00000  -0.00042  -0.00005  -0.00046   1.88702
   A55        1.88821  -0.00003  -0.00028   0.00013  -0.00016   1.88805
   A56        1.88586  -0.00002   0.00004  -0.00010   0.00002   1.88588
   A57        1.95124   0.00011   0.00170   0.00166   0.00351   1.95475
   A58        1.91086  -0.00004  -0.00056  -0.00038  -0.00094   1.90992
   A59        1.91401  -0.00002  -0.00013  -0.00072  -0.00094   1.91307
   A60        1.90446  -0.00007  -0.00024  -0.00037  -0.00065   1.90381
   A61        1.92258  -0.00003  -0.00093  -0.00081  -0.00177   1.92081
   A62        1.85832   0.00005   0.00006   0.00057   0.00064   1.85896
   A63        2.29006   0.00027   0.00081   0.00298   0.00391   2.29397
   A64        2.15724  -0.00023  -0.00051  -0.00189  -0.00254   2.15470
   A65        1.83264  -0.00003  -0.00034  -0.00019  -0.00056   1.83207
   A66        1.91070   0.00002   0.00019   0.00030   0.00047   1.91117
   A67        2.24702   0.00004  -0.00005   0.00004  -0.00001   2.24700
   A68        2.12338  -0.00005  -0.00013   0.00010  -0.00004   2.12334
   A69        1.90292  -0.00001   0.00022  -0.00034  -0.00010   1.90282
   A70        2.18664  -0.00001  -0.00019  -0.00009  -0.00029   2.18634
   A71        2.19330   0.00003  -0.00009   0.00046   0.00036   2.19366
   A72        1.91155   0.00007   0.00008   0.00081   0.00094   1.91249
   A73        2.16893  -0.00002   0.00007  -0.00028  -0.00023   2.16870
   A74        2.20229  -0.00004  -0.00009  -0.00059  -0.00070   2.20159
   A75        1.86688  -0.00004  -0.00010  -0.00068  -0.00082   1.86606
   A76        2.11244   0.00017  -0.00138   0.00252   0.00135   2.11379
   A77        2.30247  -0.00013   0.00149  -0.00138  -0.00008   2.30238
   A78        1.94391   0.00006   0.00055   0.00016   0.00073   1.94464
   A79        1.94125  -0.00003   0.00013   0.00012   0.00027   1.94152
   A80        1.92028   0.00003   0.00060   0.00056   0.00115   1.92144
   A81        1.89759  -0.00004  -0.00114  -0.00085  -0.00197   1.89562
   A82        1.87894  -0.00007  -0.00025  -0.00094  -0.00122   1.87771
   A83        1.87963   0.00005   0.00007   0.00093   0.00098   1.88060
   A84        1.95365   0.00001   0.00011   0.00017   0.00018   1.95383
   A85        1.90651   0.00005   0.00088   0.00070   0.00161   1.90812
   A86        1.91154  -0.00003   0.00032  -0.00029   0.00007   1.91161
   A87        1.91174  -0.00001  -0.00010   0.00009   0.00002   1.91176
   A88        1.92039  -0.00002  -0.00120  -0.00087  -0.00204   1.91834
   A89        1.85747   0.00001   0.00000   0.00021   0.00020   1.85767
   A90        2.27959   0.00038   0.00122   0.00262   0.00378   2.28337
   A91        2.17795  -0.00037  -0.00191  -0.00240  -0.00429   2.17366
   A92        1.82542  -0.00001   0.00075  -0.00012   0.00063   1.82606
   A93        1.92031   0.00011  -0.00154   0.00070  -0.00084   1.91948
   A94        2.23768   0.00000   0.00089   0.00040   0.00129   2.23897
   A95        2.12515  -0.00012   0.00067  -0.00112  -0.00045   2.12469
   A96        1.90426  -0.00004   0.00051  -0.00041   0.00006   1.90432
   A97        2.19257  -0.00002   0.00008  -0.00022  -0.00014   2.19242
   A98        2.18635   0.00006  -0.00059   0.00067   0.00008   2.18643
   A99        1.91422   0.00023  -0.00093   0.00122   0.00030   1.91451
   A100       2.16783  -0.00004   0.00045   0.00010   0.00054   2.16837
   A101       2.20114  -0.00019   0.00049  -0.00133  -0.00086   2.20028
   A102       1.86052  -0.00029   0.00121  -0.00133  -0.00016   1.86037
   A103       2.04592   0.00000   0.00009   0.00024   0.00023   2.04615
   A104       2.35508   0.00032  -0.00060   0.00461   0.00393   2.35901
   A105       1.85699   0.00012  -0.00623  -0.00044  -0.00680   1.85019
   A106       1.77614  -0.00001   0.00147   0.00246   0.00395   1.78009
   A107       1.83451   0.00009   0.00231   0.00297   0.00537   1.83988
   A108       1.78685  -0.00013  -0.00058  -0.00638  -0.00699   1.77986
   A109       1.86714  -0.00018   0.00153  -0.00193  -0.00020   1.86694
   A110       2.30501   0.00014  -0.00048   0.00299   0.00227   2.30728
   A111       2.24493  -0.00029   0.00511   0.00175   0.00642   2.25135
   A112       1.97203   0.00000  -0.00133   0.00847   0.00626   1.97829
   A113       1.87845   0.00039   0.01093   0.00760   0.01794   1.89639
   A114       1.61667  -0.00038  -0.03090  -0.03063  -0.06148   1.55519
   A115       3.05759  -0.00064   0.00911  -0.00411   0.00430   3.06189
    D1        3.09592   0.00007  -0.00431   0.00013  -0.00418   3.09175
    D2        1.00816  -0.00001  -0.00609  -0.00291  -0.00900   0.99916
    D3       -1.02953  -0.00005  -0.00519  -0.00276  -0.00795  -1.03748
    D4        1.00594   0.00006  -0.00414   0.00010  -0.00404   1.00190
    D5       -1.08182  -0.00002  -0.00592  -0.00294  -0.00887  -1.09069
    D6       -3.11951  -0.00006  -0.00503  -0.00279  -0.00782  -3.12733
    D7       -1.10719   0.00006  -0.00556  -0.00057  -0.00612  -1.11331
    D8        3.08823  -0.00002  -0.00733  -0.00361  -0.01094   3.07728
    D9        1.05054  -0.00006  -0.00644  -0.00346  -0.00990   1.04065
   D10       -2.04280   0.00006  -0.02323  -0.00219  -0.02542  -2.06822
   D11        1.01965   0.00019  -0.01601   0.02480   0.00879   1.02844
   D12        0.06563   0.00011  -0.02077   0.00062  -0.02015   0.04549
   D13        3.12808   0.00024  -0.01355   0.02761   0.01406  -3.14104
   D14        2.09246   0.00010  -0.02227  -0.00077  -0.02303   2.06942
   D15       -1.12828   0.00024  -0.01506   0.02623   0.01117  -1.11711
   D16        3.06516  -0.00016   0.01166   0.00301   0.01470   3.07986
   D17       -0.05683  -0.00014   0.00530   0.00111   0.00647  -0.05036
   D18       -0.00800  -0.00026   0.00551  -0.02029  -0.01481  -0.02280
   D19       -3.12999  -0.00023  -0.00085  -0.02219  -0.02304   3.13016
   D20       -3.07719   0.00014  -0.01347   0.00326  -0.01009  -3.08728
   D21        0.06037   0.00001  -0.00713  -0.00828  -0.01533   0.04505
   D22        0.00285   0.00027  -0.00774   0.02435   0.01663   0.01949
   D23        3.14042   0.00014  -0.00140   0.01282   0.01139  -3.13137
   D24        0.01031   0.00015  -0.00128   0.00892   0.00768   0.01799
   D25       -3.00053   0.00019  -0.00145   0.00850   0.00713  -2.99341
   D26        3.13362   0.00013   0.00465   0.01069   0.01536  -3.13421
   D27        0.12277   0.00017   0.00448   0.01027   0.01480   0.13757
   D28        0.00358  -0.00019   0.00729  -0.01982  -0.01252  -0.00894
   D29       -3.12994  -0.00010   0.00421  -0.00850  -0.00432  -3.13426
   D30       -3.13397  -0.00005   0.00093  -0.00824  -0.00726  -3.14123
   D31        0.01569   0.00004  -0.00215   0.00308   0.00094   0.01663
   D32       -0.00842   0.00002  -0.00370   0.00678   0.00305  -0.00537
   D33        2.97995  -0.00006  -0.00388   0.00615   0.00221   2.98215
   D34        3.12484  -0.00007  -0.00053  -0.00490  -0.00542   3.11942
   D35       -0.16998  -0.00016  -0.00071  -0.00553  -0.00626  -0.17624
   D36        1.82006  -0.00028  -0.00080  -0.01944  -0.02022   1.79984
   D37       -2.59857  -0.00038  -0.00279  -0.02559  -0.02844  -2.62701
   D38       -0.15654  -0.00016  -0.00092  -0.01839  -0.01945  -0.17600
   D39       -1.15168  -0.00021  -0.00079  -0.01924  -0.01996  -1.17164
   D40        0.71287  -0.00031  -0.00278  -0.02539  -0.02818   0.68469
   D41       -3.12829  -0.00009  -0.00091  -0.01819  -0.01919   3.13571
   D42        1.11434  -0.00004  -0.00831  -0.01561  -0.02387   1.09047
   D43       -3.06181  -0.00004  -0.00942  -0.01538  -0.02476  -3.08657
   D44       -1.01618  -0.00004  -0.00963  -0.01566  -0.02519  -1.04137
   D45       -0.97799  -0.00006  -0.00856  -0.01573  -0.02439  -1.00238
   D46        1.12904  -0.00005  -0.00967  -0.01550  -0.02528   1.10376
   D47       -3.10851  -0.00005  -0.00988  -0.01578  -0.02571  -3.13422
   D48       -3.06910  -0.00007  -0.00814  -0.01585  -0.02398  -3.09309
   D49       -0.96207  -0.00006  -0.00925  -0.01562  -0.02487  -0.98694
   D50        1.08356  -0.00006  -0.00946  -0.01590  -0.02530   1.05826
   D51       -1.04908  -0.00010  -0.01120  -0.00394  -0.01507  -1.06415
   D52        1.06008  -0.00005  -0.01321  -0.00623  -0.01943   1.04065
   D53        3.13984  -0.00014  -0.01309  -0.00621  -0.01924   3.12061
   D54        3.11226   0.00002  -0.01010  -0.00283  -0.01288   3.09939
   D55       -1.06176   0.00007  -0.01211  -0.00513  -0.01724  -1.07900
   D56        1.01800  -0.00002  -0.01198  -0.00510  -0.01705   1.00096
   D57        1.09460  -0.00009  -0.01034  -0.00407  -0.01439   1.08021
   D58       -3.07942  -0.00004  -0.01234  -0.00636  -0.01875  -3.09817
   D59       -0.99966  -0.00013  -0.01222  -0.00633  -0.01856  -1.01822
   D60       -1.07216  -0.00007  -0.01223  -0.01574  -0.02802  -1.10018
   D61        2.04635   0.00009  -0.01411  -0.01935  -0.03359   2.01277
   D62        3.07533  -0.00012  -0.00928  -0.01262  -0.02186   3.05347
   D63       -0.08934   0.00004  -0.01117  -0.01623  -0.02743  -0.11677
   D64        1.02867   0.00011  -0.00905  -0.01311  -0.02218   1.00650
   D65       -2.13599   0.00028  -0.01093  -0.01673  -0.02774  -2.16374
   D66       -3.05051   0.00035  -0.00255  -0.00531  -0.00746  -3.05797
   D67        0.11372   0.00020  -0.00066  -0.00171  -0.00187   0.11185
   D68        2.92028  -0.00007  -0.00399   0.00250  -0.00102   2.91927
   D69       -0.24608   0.00010  -0.00611  -0.00149  -0.00726  -0.25334
   D70       -0.87952   0.00015  -0.02812  -0.03712  -0.06414  -0.94366
   D71        0.65733  -0.00006   0.02433   0.02872   0.05315   0.71048
   D72       -1.03750  -0.00002  -0.00771  -0.01379  -0.02151  -1.05900
   D73        1.07506  -0.00006  -0.00728  -0.01342  -0.02067   1.05440
   D74        3.10800  -0.00004  -0.00760  -0.01337  -0.02097   3.08704
   D75       -3.12613  -0.00001  -0.00712  -0.01341  -0.02051   3.13654
   D76       -1.01357  -0.00006  -0.00669  -0.01305  -0.01967  -1.03325
   D77        1.01937  -0.00003  -0.00701  -0.01300  -0.01997   0.99939
   D78        1.06298  -0.00001  -0.00747  -0.01318  -0.02073   1.04225
   D79       -3.10765  -0.00005  -0.00704  -0.01282  -0.01989  -3.12754
   D80       -1.07471  -0.00003  -0.00736  -0.01277  -0.02019  -1.09490
   D81        1.34088   0.00018  -0.01168   0.02495   0.01335   1.35422
   D82       -1.70062   0.00009  -0.01098   0.01102   0.00011  -1.70051
   D83       -0.77539   0.00021  -0.01192   0.02460   0.01269  -0.76270
   D84        2.46630   0.00012  -0.01122   0.01068  -0.00054   2.46575
   D85       -2.80952   0.00021  -0.01133   0.02460   0.01330  -2.79622
   D86        0.43216   0.00012  -0.01062   0.01067   0.00007   0.43223
   D87       -3.04649   0.00014  -0.00397  -0.00104  -0.00503  -3.05151
   D88        0.16471  -0.00003  -0.00402  -0.00835  -0.01239   0.15232
   D89        0.00883   0.00020  -0.00459   0.01085   0.00625   0.01509
   D90       -3.06315   0.00003  -0.00465   0.00353  -0.00111  -3.06426
   D91        3.06181  -0.00005   0.00381   0.00098   0.00477   3.06658
   D92       -0.10584  -0.00003   0.00083   0.00255   0.00337  -0.10247
   D93       -0.00188  -0.00014   0.00429  -0.01005  -0.00576  -0.00764
   D94        3.11366  -0.00011   0.00131  -0.00848  -0.00716   3.10650
   D95       -0.01269  -0.00019   0.00325  -0.00778  -0.00451  -0.01720
   D96        3.07859  -0.00018   0.00358   0.00064   0.00421   3.08280
   D97        3.06513  -0.00003   0.00331  -0.00108   0.00223   3.06736
   D98       -0.12678  -0.00002   0.00364   0.00733   0.01096  -0.11582
   D99       -0.00607   0.00002  -0.00243   0.00558   0.00317  -0.00290
   D100       3.10625   0.00006  -0.00033   0.00381   0.00348   3.10973
   D101      -3.12148   0.00000   0.00057   0.00401   0.00458  -3.11690
   D102      -0.00917   0.00004   0.00266   0.00224   0.00490  -0.00427
   D103       0.01137   0.00010  -0.00047   0.00127   0.00078   0.01215
   D104      -3.07227   0.00008  -0.00073  -0.00858  -0.00931  -3.08159
   D105      -3.10025   0.00006  -0.00263   0.00308   0.00045  -3.09981
   D106       0.09930   0.00004  -0.00288  -0.00678  -0.00965   0.08965
   D107      -1.04550  -0.00002   0.01136  -0.00449   0.00689  -1.03861
   D108      -2.90237   0.00000   0.01195  -0.00466   0.00726  -2.89511
   D109       0.90857   0.00005   0.01187  -0.00216   0.00984   0.91841
   D110       2.03139   0.00000   0.01169   0.00640   0.01810   2.04950
   D111       0.17452   0.00002   0.01228   0.00623   0.01848   0.19300
   D112      -2.29773   0.00007   0.01220   0.00873   0.02106  -2.27667
   D113      -1.05840   0.00001   0.00623  -0.01064  -0.00445  -1.06285
   D114       3.10442  -0.00001   0.00568  -0.01135  -0.00569   3.09873
   D115       1.07639  -0.00003   0.00500  -0.01184  -0.00688   1.06951
   D116       1.06141  -0.00002   0.00524  -0.01154  -0.00628   1.05514
   D117      -1.05894  -0.00004   0.00470  -0.01225  -0.00752  -1.06646
   D118      -3.08698  -0.00006   0.00402  -0.01273  -0.00870  -3.09569
   D119      -3.14051   0.00004   0.00579  -0.00994  -0.00414   3.13854
   D120       1.02232   0.00002   0.00525  -0.01065  -0.00538   1.01694
   D121      -1.00572   0.00000   0.00457  -0.01113  -0.00657  -1.01228
   D122       0.06801   0.00009   0.01379   0.01635   0.03014   0.09814
   D123      -3.04708   0.00007   0.01083   0.01035   0.02119  -3.02588
   D124       2.18535   0.00015   0.01490   0.01741   0.03230   2.21765
   D125      -0.92973   0.00013   0.01195   0.01141   0.02335  -0.90638
   D126      -2.06173   0.00014   0.01414   0.01721   0.03136  -2.03036
   D127       1.10637   0.00012   0.01119   0.01121   0.02242   1.12879
   D128      -3.11075  -0.00018  -0.00009  -0.00951  -0.00962  -3.12036
   D129       0.04053  -0.00008  -0.00165  -0.00721  -0.00889   0.03164
   D130       0.00835  -0.00016   0.00238  -0.00445  -0.00207   0.00628
   D131      -3.12356  -0.00006   0.00082  -0.00216  -0.00135  -3.12490
   D132       3.11497   0.00008   0.00344   0.00055   0.00396   3.11893
   D133      -0.03071   0.00013   0.00217   0.00972   0.01186  -0.01886
   D134      -0.00583   0.00006   0.00111  -0.00420  -0.00310  -0.00893
   D135       3.13167   0.00010  -0.00017   0.00496   0.00480   3.13647
   D136      -0.00790   0.00021  -0.00505   0.01160   0.00655  -0.00135
   D137       2.94474   0.00038  -0.00214   0.02730   0.02512   2.96986
   D138       3.12475   0.00012  -0.00360   0.00949   0.00589   3.13063
   D139      -0.20580   0.00029  -0.00069   0.02519   0.02446  -0.18134
   D140       0.00113   0.00007  -0.00437   0.01177   0.00741   0.00854
   D141       3.14065   0.00003  -0.00222   0.00439   0.00217  -3.14037
   D142      -3.13639   0.00003  -0.00310   0.00265  -0.00046  -3.13684
   D143       0.00313  -0.00001  -0.00095  -0.00473  -0.00569  -0.00257
   D144       0.00403  -0.00017   0.00569  -0.01413  -0.00844  -0.00441
   D145      -2.89936  -0.00031   0.00183  -0.03298  -0.03116  -2.93053
   D146      -3.13543  -0.00013   0.00349  -0.00657  -0.00309  -3.13852
   D147       0.24435  -0.00027  -0.00037  -0.02542  -0.02581   0.21855
   D148      -1.02048   0.00007   0.00129   0.01312   0.01449  -1.00598
   D149       0.89823   0.00015  -0.00508   0.01149   0.00635   0.90458
   D150       3.11356  -0.00018  -0.00375   0.00291  -0.00085   3.11271
   D151       1.86401   0.00019   0.00555   0.03339   0.03904   1.90306
   D152      -2.50046   0.00028  -0.00082   0.03177   0.03090  -2.46956
   D153      -0.28514  -0.00005   0.00051   0.02319   0.02370  -0.26144
   D154      -1.19071  -0.00012  -0.04439  -0.02935  -0.07379  -1.26450
   D155       1.24343   0.00021  -0.01691   0.00354  -0.01364   1.22979
   D156       3.12303  -0.00021  -0.03904  -0.02937  -0.06843   3.05460
   D157      -0.72601   0.00011  -0.01156   0.00352  -0.00827  -0.73429
   D158       0.93655   0.00010  -0.03961  -0.01911  -0.05869   0.87787
   D159      -2.91249   0.00042  -0.01213   0.01378   0.00147  -2.91102
   D160       1.96700  -0.00024   0.00943   0.00849   0.01901   1.98601
   D161      -0.49592  -0.00045  -0.01305  -0.02349  -0.03557  -0.53149
   D162      -1.12320   0.00015   0.04355   0.05954   0.10349  -1.01971
   D163       1.45655   0.00017   0.06409   0.08311   0.14786   1.60441
         Item               Value     Threshold  Converged?
 Maximum Force            0.001534     0.000450     NO 
 RMS     Force            0.000177     0.000300     YES
 Maximum Displacement     0.252485     0.001800     NO 
 RMS     Displacement     0.039858     0.001200     NO 
 Predicted change in Energy=-2.672899D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.146327   -3.024269    2.951422
      2          6           0       -2.487281   -3.599519    1.671064
      3          6           0       -1.276342   -2.820748    1.244198
      4          6           0       -1.000647   -2.112186    0.086583
      5          7           0       -0.148994   -2.640533    2.061847
      6          6           0        0.744460   -1.831516    1.412080
      7          7           0        0.255271   -1.488446    0.209229
      8          6           0       -4.627180   -0.130064    0.968089
      9          6           0       -5.012555    0.792957   -0.208560
     10          6           0       -4.941786    0.093870   -1.592743
     11          6           0       -3.544819   -0.401058   -1.923881
     12          8           0       -2.621881    0.588802   -2.029677
     13          8           0       -3.248143   -1.617680   -2.058818
     14          6           0       -1.800816    3.838685    2.765441
     15          6           0       -1.526980    4.326413    1.316960
     16          6           0       -0.520365    3.460462    0.612017
     17          6           0       -0.637566    2.212003    0.023181
     18          7           0        0.842276    3.779858    0.516158
     19          6           0        1.500726    2.747738   -0.099187
     20          7           0        0.627093    1.773776   -0.402504
     21          6           0        5.468527   -0.088967    2.407340
     22          6           0        6.001936   -0.506103    1.018168
     23          6           0        4.916060   -0.510266   -0.023021
     24          6           0        3.593678   -0.112818    0.048405
     25          7           0        5.076460   -0.973139   -1.338371
     26          6           0        3.881952   -0.858341   -2.003787
     27          7           0        2.958254   -0.333634   -1.186506
     28         30           0        0.884121   -0.111314   -1.246588
     29          1           0       -4.052229   -3.591333    3.195925
     30          1           0       -3.428510   -1.975656    2.813384
     31          1           0       -2.478171   -3.089499    3.821506
     32          1           0       -3.204382   -3.577251    0.844095
     33          1           0       -2.227810   -4.655765    1.832481
     34          1           0       -1.617451   -2.009714   -0.795970
     35          1           0       -0.024027   -3.038019    2.984245
     36          1           0        1.698161   -1.541968    1.820828
     37          1           0       -3.585078   -0.468397    0.883301
     38          1           0       -5.267805   -1.021070    0.992714
     39          1           0       -4.740014    0.393880    1.926532
     40          1           0       -6.038635    1.157785   -0.064638
     41          1           0       -4.358811    1.675477   -0.224751
     42          1           0       -5.619013   -0.766393   -1.620598
     43          1           0       -5.248758    0.804427   -2.370270
     44          1           0       -2.202409    2.818664    2.760966
     45          1           0       -2.533388    4.491408    3.254781
     46          1           0       -0.884593    3.843192    3.369176
     47          1           0       -2.463577    4.322885    0.747897
     48          1           0       -1.178580    5.367985    1.338311
     49          1           0       -1.530283    1.635878   -0.166811
     50          1           0        1.263201    4.646005    0.829128
     51          1           0        2.554815    2.748511   -0.323358
     52          1           0        5.051931    0.925742    2.388394
     53          1           0        4.692059   -0.779728    2.758771
     54          1           0        6.281274   -0.099222    3.140883
     55          1           0        6.449998   -1.508016    1.086189
     56          1           0        6.809284    0.175806    0.714548
     57          1           0        3.070253    0.316702    0.886120
     58          1           0        5.934587   -1.337665   -1.735118
     59          1           0        3.730197   -1.145577   -3.032109
     60          8           0       -0.381812   -0.262484   -2.669045
     61          1           0       -0.493975   -0.982314   -3.315982
     62          1           0       -1.647771    0.250746   -2.344198
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1714358      0.0970457      0.0854866
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.1669680401 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20140 LenP2D=   75933.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001328    0.001129    0.001981 Ang=  -0.30 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46621085     A.U. after   11 cycles
            NFock= 11  Conv=0.57D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20140 LenP2D=   75933.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000057037    0.000123901   -0.000144687
      3        6           0.000659148   -0.001658103   -0.000774442
      4        6          -0.000331323    0.001029798    0.001106466
      5        7          -0.000469753    0.000826453    0.000635486
      6        6           0.000613376   -0.000641934   -0.000322828
      7        7           0.000255055    0.000055546   -0.000545514
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000222396    0.000128123   -0.000115641
     10        6           0.000054235   -0.000392832    0.000346465
     11        6           0.000204967    0.000871290    0.000157187
     12        8          -0.002460515   -0.000165800    0.001859667
     13        8          -0.000516616    0.000717730    0.000037434
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000221793   -0.000089622    0.000061989
     16        6          -0.000397503    0.000018972   -0.000343002
     17        6           0.000025835    0.000145172    0.000226707
     18        7           0.000182274   -0.000221545    0.000532349
     19        6           0.000163775    0.000063158   -0.000335669
     20        7          -0.000558685    0.000133949   -0.000182839
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000119349   -0.000069153    0.000031395
     23        6           0.000425015    0.000173180    0.000027918
     24        6          -0.000035869    0.000294744   -0.000534563
     25        7           0.000221972   -0.000660823    0.000055341
     26        6           0.000016533    0.001435289   -0.000363707
     27        7          -0.000618651   -0.000971609    0.000666315
     28       30          -0.000213958   -0.000497140    0.000487881
     29        1           0.000069726    0.000094264   -0.000041725
     30        1           0.000073788   -0.000116009   -0.000020145
     31        1           0.000099329    0.000100485   -0.000072144
     32        1          -0.000004690   -0.000052144   -0.000030429
     33        1           0.000007066   -0.000060697    0.000113967
     34        1          -0.000077754   -0.000034011   -0.000080559
     35        1          -0.000101526    0.000102842    0.000111976
     36        1          -0.000035178   -0.000029046   -0.000058351
     37        1          -0.000431456    0.000226636   -0.000034943
     38        1          -0.000187097   -0.000218332    0.000012955
     39        1           0.000022309    0.000009417    0.000148821
     40        1          -0.000045021    0.000045280    0.000024442
     41        1          -0.000032063    0.000050243   -0.000080017
     42        1           0.000136160   -0.000045311   -0.000099943
     43        1          -0.000038062    0.000228816   -0.000142757
     44        1           0.000060185   -0.000029278    0.000012806
     45        1           0.000027691   -0.000018443   -0.000011042
     46        1           0.000027544    0.000025312   -0.000028801
     47        1          -0.000048890   -0.000130331    0.000061862
     48        1          -0.000098232    0.000172840   -0.000172450
     49        1           0.000158069    0.000067328   -0.000013408
     50        1           0.000022539   -0.000028427    0.000054786
     51        1           0.000003667   -0.000028685    0.000038882
     52        1           0.000086428   -0.000003037   -0.000063256
     53        1           0.000052640   -0.000061528   -0.000043143
     54        1           0.000108195   -0.000002062    0.000058314
     55        1           0.000089186   -0.000018675    0.000010841
     56        1           0.000052850    0.000150832    0.000092416
     57        1          -0.000045658   -0.000103473   -0.000002791
     58        1           0.000031860   -0.000112741    0.000089632
     59        1          -0.000061296   -0.000166900    0.000087653
     60        8          -0.000358815   -0.000434559    0.000232212
     61        1           0.001221946    0.001071805    0.000218435
     62        1           0.001794189   -0.001640569   -0.002849111
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002849111 RMS     0.000492606

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002697084 RMS     0.000253004
 Search for a local minimum.
 Step number  20 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   19   20
 DE= -2.76D-04 DEPred=-2.67D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 3.93D-01 DXNew= 2.8275D+00 1.1796D+00
 Trust test= 1.03D+00 RLast= 3.93D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00125   0.00176   0.00192   0.00229   0.00236
     Eigenvalues ---    0.00247   0.00270   0.00455   0.00473   0.00765
     Eigenvalues ---    0.00857   0.01000   0.01140   0.01184   0.01414
     Eigenvalues ---    0.01458   0.01499   0.01613   0.01749   0.01771
     Eigenvalues ---    0.01849   0.01896   0.01900   0.01930   0.01977
     Eigenvalues ---    0.02004   0.02140   0.02158   0.02263   0.02285
     Eigenvalues ---    0.02300   0.02384   0.02612   0.02813   0.03286
     Eigenvalues ---    0.03510   0.03737   0.03897   0.03936   0.04156
     Eigenvalues ---    0.04211   0.04347   0.04715   0.04879   0.05080
     Eigenvalues ---    0.05321   0.05339   0.05352   0.05366   0.05411
     Eigenvalues ---    0.05433   0.05451   0.05466   0.05527   0.05529
     Eigenvalues ---    0.05539   0.06529   0.08407   0.08462   0.09166
     Eigenvalues ---    0.09327   0.09384   0.09443   0.10162   0.10957
     Eigenvalues ---    0.11370   0.12250   0.12265   0.12645   0.12862
     Eigenvalues ---    0.12902   0.13260   0.13864   0.14617   0.15383
     Eigenvalues ---    0.15619   0.15922   0.15960   0.15978   0.15987
     Eigenvalues ---    0.15989   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16012
     Eigenvalues ---    0.16016   0.16030   0.16045   0.16068   0.16175
     Eigenvalues ---    0.16347   0.16844   0.17632   0.19778   0.20301
     Eigenvalues ---    0.21698   0.21884   0.22236   0.22461   0.22746
     Eigenvalues ---    0.22834   0.23013   0.23081   0.23522   0.23617
     Eigenvalues ---    0.24022   0.24535   0.24782   0.25132   0.26104
     Eigenvalues ---    0.26490   0.27015   0.27444   0.27662   0.28037
     Eigenvalues ---    0.29545   0.30805   0.31848   0.32072   0.32873
     Eigenvalues ---    0.33802   0.33838   0.33918   0.33921   0.33941
     Eigenvalues ---    0.33990   0.34008   0.34028   0.34047   0.34112
     Eigenvalues ---    0.34129   0.34199   0.34220   0.34238   0.34272
     Eigenvalues ---    0.34297   0.34314   0.34344   0.34366   0.34405
     Eigenvalues ---    0.34427   0.35051   0.35662   0.36087   0.36209
     Eigenvalues ---    0.36353   0.36404   0.36475   0.39174   0.39583
     Eigenvalues ---    0.39989   0.42858   0.42928   0.43161   0.45174
     Eigenvalues ---    0.45464   0.45507   0.45538   0.45592   0.45648
     Eigenvalues ---    0.46678   0.49846   0.50142   0.50317   0.54176
     Eigenvalues ---    0.54486   0.55357   0.58639   0.691291000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18
 RFO step:  Lambda=-6.62005832D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.84608    0.60995   -0.45603
 Iteration  1 RMS(Cart)=  0.05222109 RMS(Int)=  0.00140017
 Iteration  2 RMS(Cart)=  0.00150965 RMS(Int)=  0.00012021
 Iteration  3 RMS(Cart)=  0.00000363 RMS(Int)=  0.00012020
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012020
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73885   0.00036   0.00000   0.00000   0.00000  -5.73885
    Y1       -5.51553  -0.00022   0.00000   0.00000   0.00000  -5.51553
    Z1        5.47396   0.00001   0.00000   0.00000   0.00000   5.47396
    X8       -8.67302  -0.00082   0.00000   0.00000   0.00000  -8.67302
    Y8       -0.03651   0.00007   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84600   0.00004   0.00000   0.00000   0.00000   1.84600
   X14       -3.41502   0.00002   0.00000   0.00000   0.00000  -3.41502
   Y14        7.49808  -0.00006   0.00000   0.00000   0.00000   7.49808
   Z14        5.29479   0.00005   0.00000   0.00000   0.00000   5.29479
   X21       10.43325   0.00018   0.00000   0.00000   0.00000  10.43325
   Y21        0.31748  -0.00013   0.00000   0.00000   0.00000   0.31748
   Z21        4.33658   0.00000   0.00000   0.00000   0.00000   4.33658
    R1        2.93034   0.00004   0.00005  -0.00077  -0.00057   2.92977
    R2        2.07182  -0.00012   0.00005   0.00019   0.00016   2.07197
    R3        2.06860  -0.00013   0.00015  -0.00031  -0.00018   2.06842
    R4        2.07675   0.00000   0.00000  -0.00013  -0.00011   2.07664
    R5        2.83778  -0.00018   0.00024  -0.00099  -0.00067   2.83711
    R6        2.06889   0.00002  -0.00010   0.00005  -0.00005   2.06884
    R7        2.07787   0.00007  -0.00006   0.00044   0.00038   2.07825
    R8        2.61721  -0.00024   0.00016  -0.00049  -0.00032   2.61690
    R9        2.65366   0.00013  -0.00001   0.00006   0.00007   2.65374
   R10        2.66004  -0.00017   0.00014  -0.00004   0.00013   2.66017
   R11        2.04392   0.00011  -0.00014   0.00006  -0.00008   2.04384
   R12        2.58759   0.00026  -0.00025   0.00023   0.00003   2.58762
   R13        1.91267   0.00005  -0.00005   0.00015   0.00010   1.91277
   R14        2.53805   0.00020  -0.00014   0.00019   0.00005   2.53810
   R15        2.03570  -0.00006   0.00003  -0.00002   0.00001   2.03571
   R16        3.96903  -0.00019   0.00121  -0.00211  -0.00084   3.96819
   R17        2.91838   0.00016   0.00012  -0.00028  -0.00019   2.91819
   R18        2.07667  -0.00047   0.00035  -0.00036  -0.00005   2.07661
   R19        2.07431   0.00029  -0.00036   0.00059   0.00019   2.07450
   R20        2.07514   0.00013  -0.00015   0.00024   0.00019   2.07533
   R21        2.93346   0.00000   0.00003  -0.00157  -0.00164   2.93182
   R22        2.07582   0.00006  -0.00022   0.00054   0.00032   2.07615
   R23        2.07568   0.00002  -0.00010   0.00016   0.00007   2.07574
   R24        2.86972  -0.00008  -0.00033   0.00289   0.00250   2.87223
   R25        2.06963  -0.00004   0.00003   0.00033   0.00037   2.07000
   R26        2.07326   0.00026  -0.00030   0.00056   0.00026   2.07352
   R27        2.56532  -0.00150   0.00121  -0.00152  -0.00012   2.56520
   R28        2.38015  -0.00057  -0.00071   0.00011  -0.00050   2.37965
   R29        2.03713   0.00270  -0.00925   0.00950   0.00027   2.03741
   R30        5.84582   0.00077   0.03008   0.08288   0.11277   5.95860
   R31        2.93423  -0.00010   0.00054  -0.00098  -0.00035   2.93388
   R32        2.07159   0.00001  -0.00008   0.00013   0.00010   2.07169
   R33        2.07195  -0.00003   0.00000   0.00021   0.00015   2.07211
   R34        2.07352   0.00001  -0.00004   0.00004  -0.00004   2.07348
   R35        2.84094  -0.00018   0.00020  -0.00049  -0.00023   2.84070
   R36        2.07101   0.00001  -0.00004  -0.00012  -0.00016   2.07084
   R37        2.07587   0.00013  -0.00021   0.00040   0.00019   2.07606
   R38        2.61788  -0.00018  -0.00003  -0.00046  -0.00041   2.61747
   R39        2.65101   0.00013  -0.00003   0.00101   0.00097   2.65197
   R40        2.65411  -0.00009   0.00001   0.00102   0.00108   2.65520
   R41        2.03965  -0.00016   0.00016  -0.00052  -0.00036   2.03929
   R42        2.58932   0.00003  -0.00003  -0.00038  -0.00043   2.58889
   R43        1.91352   0.00000  -0.00003  -0.00002  -0.00005   1.91347
   R44        2.53803   0.00005  -0.00015  -0.00029  -0.00044   2.53760
   R45        2.03649  -0.00001   0.00002  -0.00006  -0.00004   2.03645
   R46        3.93322   0.00009  -0.00035   0.00600   0.00571   3.93893
   R47        2.92042  -0.00005   0.00008  -0.00076  -0.00077   2.91965
   R48        2.07315  -0.00004   0.00001   0.00035   0.00038   2.07353
   R49        2.07316  -0.00001   0.00000  -0.00002   0.00004   2.07320
   R50        2.06901   0.00012  -0.00016   0.00018  -0.00002   2.06899
   R51        2.84290   0.00013  -0.00019   0.00043   0.00027   2.84317
   R52        2.07803   0.00006  -0.00017   0.00014  -0.00003   2.07800
   R53        2.07784   0.00011  -0.00017   0.00058   0.00041   2.07824
   R54        2.61286   0.00035  -0.00034   0.00019  -0.00006   2.61280
   R55        2.65244   0.00005   0.00003   0.00032   0.00024   2.65268
   R56        2.65742  -0.00017   0.00018   0.00111   0.00143   2.65885
   R57        2.03550  -0.00002   0.00005  -0.00010  -0.00005   2.03545
   R58        2.59300   0.00043  -0.00059   0.00051  -0.00017   2.59283
   R59        1.91476   0.00003  -0.00007   0.00011   0.00004   1.91480
   R60        2.53286   0.00005   0.00003  -0.00033  -0.00024   2.53262
   R61        2.03791  -0.00003   0.00005  -0.00006  -0.00001   2.03790
   R62        3.94363   0.00002   0.00028   0.00101   0.00136   3.94499
   R63        3.60973   0.00023  -0.00110   0.00009  -0.00096   3.60877
   R64        1.84116  -0.00115   0.00079  -0.00258  -0.00168   1.83948
   R65        2.65342  -0.00024   0.00854   0.01124   0.01977   2.67319
    A1        1.92137   0.00007  -0.00046   0.00047   0.00000   1.92138
    A2        1.93993  -0.00008   0.00031   0.00005   0.00032   1.94025
    A3        1.95336  -0.00010   0.00027  -0.00119  -0.00099   1.95237
    A4        1.88661   0.00001   0.00002  -0.00018  -0.00009   1.88652
    A5        1.87036   0.00008  -0.00024   0.00121   0.00101   1.87137
    A6        1.88959   0.00002   0.00009  -0.00030  -0.00021   1.88938
    A7        1.96605  -0.00047   0.00068  -0.00165  -0.00083   1.96522
    A8        1.91533  -0.00003   0.00033   0.00012   0.00038   1.91570
    A9        1.91286   0.00023  -0.00051   0.00111   0.00058   1.91345
   A10        1.87855   0.00018  -0.00028   0.00221   0.00188   1.88043
   A11        1.92795   0.00015  -0.00004  -0.00202  -0.00209   1.92586
   A12        1.85979  -0.00005  -0.00021   0.00036   0.00017   1.85996
   A13        2.29619  -0.00031   0.00056   0.00113   0.00161   2.29781
   A14        2.15126   0.00031  -0.00054  -0.00136  -0.00186   2.14940
   A15        1.83508  -0.00001   0.00000  -0.00002  -0.00007   1.83501
   A16        1.90867   0.00025  -0.00015   0.00038   0.00025   1.90892
   A17        2.23569  -0.00017   0.00011  -0.00096  -0.00093   2.23476
   A18        2.13877  -0.00008   0.00010   0.00071   0.00072   2.13949
   A19        1.90006  -0.00011   0.00011   0.00009   0.00019   1.90025
   A20        2.18874   0.00002   0.00006  -0.00055  -0.00051   2.18823
   A21        2.19434   0.00009  -0.00014   0.00052   0.00036   2.19470
   A22        1.91585  -0.00002   0.00002  -0.00011  -0.00012   1.91573
   A23        2.16086   0.00004  -0.00013   0.00026   0.00015   2.16101
   A24        2.20635  -0.00001   0.00014  -0.00011   0.00005   2.20640
   A25        1.86483  -0.00011   0.00009  -0.00015  -0.00008   1.86475
   A26        2.09126   0.00011  -0.00002  -0.00702  -0.00715   2.08411
   A27        2.31747  -0.00001  -0.00006   0.00614   0.00617   2.32364
   A28        1.94106  -0.00019   0.00010   0.00124   0.00137   1.94243
   A29        1.93543   0.00000   0.00021  -0.00043  -0.00019   1.93523
   A30        1.93284   0.00013   0.00001  -0.00042  -0.00045   1.93239
   A31        1.88101   0.00009  -0.00011  -0.00006  -0.00012   1.88089
   A32        1.88775   0.00001   0.00003  -0.00101  -0.00102   1.88674
   A33        1.88362  -0.00004  -0.00026   0.00067   0.00038   1.88400
   A34        1.98105  -0.00017  -0.00027   0.00036  -0.00014   1.98091
   A35        1.90898   0.00014   0.00006  -0.00150  -0.00137   1.90761
   A36        1.92082   0.00001   0.00018   0.00004   0.00029   1.92111
   A37        1.88492   0.00007  -0.00029   0.00158   0.00135   1.88627
   A38        1.89817  -0.00001   0.00048  -0.00064  -0.00010   1.89807
   A39        1.86611  -0.00005  -0.00016   0.00018  -0.00001   1.86610
   A40        1.96400  -0.00005  -0.00107   0.00182   0.00062   1.96462
   A41        1.92648   0.00025  -0.00024  -0.00002  -0.00027   1.92621
   A42        1.90446  -0.00015   0.00115   0.00017   0.00141   1.90587
   A43        1.88314  -0.00022   0.00032  -0.00146  -0.00110   1.88204
   A44        1.89013   0.00016   0.00028  -0.00031   0.00002   1.89014
   A45        1.89408   0.00001  -0.00043  -0.00029  -0.00074   1.89334
   A46        1.98753   0.00061  -0.00138  -0.00176  -0.00301   1.98452
   A47        2.15898  -0.00008   0.00028  -0.00167  -0.00146   2.15753
   A48        2.13631  -0.00053   0.00110   0.00355   0.00457   2.14088
   A49        1.99152   0.00043   0.00136   0.01128   0.01222   2.00375
   A50        1.62568   0.00070  -0.00423  -0.00868  -0.01324   1.61244
   A51        1.93165   0.00003   0.00005   0.00044   0.00044   1.93208
   A52        1.92536   0.00002  -0.00002  -0.00044  -0.00045   1.92490
   A53        1.94414  -0.00008   0.00024   0.00021   0.00044   1.94458
   A54        1.88702   0.00001  -0.00017   0.00013  -0.00003   1.88699
   A55        1.88805   0.00000  -0.00014   0.00027   0.00013   1.88818
   A56        1.88588   0.00002   0.00002  -0.00062  -0.00054   1.88533
   A57        1.95475  -0.00015   0.00046   0.00052   0.00107   1.95581
   A58        1.90992   0.00007  -0.00018   0.00002  -0.00016   1.90976
   A59        1.91307   0.00004   0.00007  -0.00021  -0.00020   1.91287
   A60        1.90381   0.00000  -0.00004  -0.00089  -0.00095   1.90286
   A61        1.92081   0.00009  -0.00027   0.00026  -0.00003   1.92078
   A62        1.85896  -0.00004  -0.00006   0.00027   0.00022   1.85918
   A63        2.29397   0.00001  -0.00013   0.00347   0.00345   2.29743
   A64        2.15470  -0.00002   0.00009  -0.00335  -0.00334   2.15135
   A65        1.83207   0.00000  -0.00011  -0.00003  -0.00015   1.83192
   A66        1.91117   0.00006   0.00004   0.00025   0.00027   1.91145
   A67        2.24700   0.00002  -0.00003  -0.00004  -0.00006   2.24695
   A68        2.12334  -0.00008  -0.00007  -0.00024  -0.00030   2.12303
   A69        1.90282  -0.00003   0.00014  -0.00040  -0.00025   1.90257
   A70        2.18634   0.00002  -0.00007  -0.00014  -0.00023   2.18612
   A71        2.19366   0.00000  -0.00011   0.00040   0.00027   2.19393
   A72        1.91249  -0.00006  -0.00010   0.00080   0.00074   1.91323
   A73        2.16870   0.00004   0.00008  -0.00036  -0.00031   2.16839
   A74        2.20159   0.00003   0.00006  -0.00038  -0.00035   2.20124
   A75        1.86606   0.00004   0.00007  -0.00060  -0.00056   1.86551
   A76        2.11379   0.00032  -0.00101   0.00589   0.00504   2.11883
   A77        2.30238  -0.00036   0.00089  -0.00497  -0.00424   2.29814
   A78        1.94464  -0.00009   0.00021   0.00023   0.00046   1.94511
   A79        1.94152  -0.00007   0.00003   0.00011   0.00013   1.94165
   A80        1.92144  -0.00002   0.00017   0.00045   0.00068   1.92211
   A81        1.89562   0.00011  -0.00036  -0.00058  -0.00100   1.89462
   A82        1.87771   0.00003   0.00004  -0.00121  -0.00116   1.87655
   A83        1.88060   0.00004  -0.00011   0.00098   0.00084   1.88145
   A84        1.95383  -0.00001   0.00003   0.00076   0.00093   1.95476
   A85        1.90812   0.00002   0.00027   0.00119   0.00144   1.90956
   A86        1.91161  -0.00012   0.00018  -0.00121  -0.00110   1.91051
   A87        1.91176   0.00004  -0.00006   0.00086   0.00076   1.91252
   A88        1.91834   0.00006  -0.00039  -0.00158  -0.00200   1.91634
   A89        1.85767   0.00001  -0.00003  -0.00004  -0.00006   1.85761
   A90        2.28337  -0.00006   0.00013   0.00244   0.00274   2.28610
   A91        2.17366   0.00020  -0.00046  -0.00198  -0.00260   2.17106
   A92        1.82606  -0.00014   0.00034  -0.00036  -0.00006   1.82600
   A93        1.91948   0.00031  -0.00077   0.00109   0.00038   1.91986
   A94        2.23897  -0.00012   0.00032   0.00042   0.00071   2.23968
   A95        2.12469  -0.00019   0.00046  -0.00148  -0.00106   2.12363
   A96        1.90432  -0.00016   0.00029  -0.00058  -0.00030   1.90402
   A97        2.19242   0.00000   0.00007  -0.00030  -0.00023   2.19220
   A98        2.18643   0.00015  -0.00036   0.00087   0.00053   2.18696
   A99        1.91451   0.00023  -0.00059   0.00155   0.00110   1.91561
   A100       2.16837  -0.00009   0.00018  -0.00002   0.00006   2.16843
   A101       2.20028  -0.00013   0.00042  -0.00147  -0.00114   2.19914
   A102       1.86037  -0.00024   0.00073  -0.00164  -0.00112   1.85924
   A103       2.04615   0.00030   0.00002   0.00046   0.00030   2.04645
   A104       2.35901  -0.00001  -0.00095   0.00998   0.00835   2.36736
   A105       1.85019   0.00006  -0.00261   0.00633   0.00362   1.85381
   A106       1.78009  -0.00022   0.00025   0.00296   0.00342   1.78352
   A107       1.83988   0.00054   0.00053   0.00444   0.00492   1.84479
   A108       1.77986   0.00010   0.00074  -0.01183  -0.01112   1.76874
   A109       1.86694  -0.00028   0.00093  -0.00610  -0.00495   1.86199
   A110       2.30728  -0.00017  -0.00063   0.00574   0.00473   2.31201
   A111       2.25135   0.00009   0.00201  -0.00254  -0.00091   2.25044
   A112       1.97829   0.00004  -0.00174   0.01558   0.01344   1.99173
   A113       1.89639   0.00005   0.00364   0.00274   0.00575   1.90214
   A114       1.55519  -0.00033  -0.00864  -0.02006  -0.02873   1.52646
   A115       3.06189  -0.00053   0.00468  -0.01771  -0.01349   3.04840
    D1        3.09175  -0.00006  -0.00188   0.00503   0.00316   3.09490
    D2        0.99916   0.00004  -0.00218   0.00323   0.00106   1.00022
    D3       -1.03748  -0.00001  -0.00182   0.00208   0.00030  -1.03718
    D4        1.00190  -0.00007  -0.00181   0.00492   0.00306   1.00496
    D5       -1.09069   0.00003  -0.00210   0.00312   0.00096  -1.08973
    D6       -3.12733  -0.00002  -0.00174   0.00197   0.00021  -3.12712
    D7       -1.11331   0.00003  -0.00232   0.00609   0.00380  -1.10952
    D8        3.07728   0.00013  -0.00261   0.00430   0.00170   3.07898
    D9        1.04065   0.00007  -0.00225   0.00315   0.00094   1.04159
   D10       -2.06822   0.00052  -0.00970   0.05590   0.04624  -2.02198
   D11        1.02844   0.00008  -0.01073   0.04729   0.03660   1.06504
   D12        0.04549   0.00032  -0.00907   0.05652   0.04747   0.09296
   D13       -3.14104  -0.00012  -0.01011   0.04791   0.03783  -3.10321
   D14        2.06942   0.00044  -0.00951   0.05713   0.04762   2.11704
   D15       -1.11711   0.00000  -0.01054   0.04852   0.03798  -1.07913
   D16        3.07986  -0.00002   0.00457  -0.00088   0.00369   3.08355
   D17       -0.05036  -0.00013   0.00211  -0.01465  -0.01252  -0.06288
   D18       -0.02280   0.00036   0.00551   0.00662   0.01210  -0.01071
   D19        3.13016   0.00024   0.00305  -0.00716  -0.00411   3.12604
   D20       -3.08728  -0.00017  -0.00634  -0.00258  -0.00889  -3.09617
   D21        0.04505   0.00011  -0.00182   0.00380   0.00199   0.04704
   D22        0.01949  -0.00052  -0.00709  -0.00922  -0.01630   0.00319
   D23       -3.13137  -0.00025  -0.00258  -0.00283  -0.00542  -3.13679
   D24        0.01799  -0.00007  -0.00193  -0.00163  -0.00353   0.01446
   D25       -2.99341   0.00002  -0.00195   0.00470   0.00275  -2.99065
   D26       -3.13421   0.00004   0.00036   0.01122   0.01160  -3.12261
   D27        0.13757   0.00013   0.00035   0.01754   0.01789   0.15546
   D28       -0.00894   0.00050   0.00620   0.00861   0.01482   0.00587
   D29       -3.13426   0.00018   0.00313   0.00574   0.00884  -3.12542
   D30       -3.14123   0.00022   0.00166   0.00221   0.00389  -3.13735
   D31        0.01663  -0.00009  -0.00141  -0.00066  -0.00209   0.01455
   D32       -0.00537  -0.00026  -0.00264  -0.00430  -0.00696  -0.01233
   D33        2.98215  -0.00036  -0.00262  -0.01331  -0.01602   2.96613
   D34        3.11942   0.00006   0.00052  -0.00133  -0.00079   3.11863
   D35       -0.17624  -0.00003   0.00055  -0.01034  -0.00985  -0.18609
   D36        1.79984  -0.00016   0.00264  -0.05129  -0.04862   1.75122
   D37       -2.62701  -0.00011   0.00274  -0.06112  -0.05834  -2.68535
   D38       -0.17600  -0.00010   0.00245  -0.04904  -0.04673  -0.22272
   D39       -1.17164  -0.00004   0.00261  -0.04201  -0.03933  -1.21097
   D40        0.68469   0.00001   0.00271  -0.05184  -0.04905   0.63565
   D41        3.13571   0.00002   0.00242  -0.03975  -0.03743   3.09827
   D42        1.09047  -0.00006  -0.00119  -0.01148  -0.01262   1.07785
   D43       -3.08657   0.00002  -0.00171  -0.01028  -0.01196  -3.09853
   D44       -1.04137   0.00005  -0.00176  -0.01092  -0.01261  -1.05398
   D45       -1.00238  -0.00005  -0.00126  -0.01193  -0.01325  -1.01562
   D46        1.10376   0.00003  -0.00177  -0.01073  -0.01259   1.09118
   D47       -3.13422   0.00007  -0.00183  -0.01138  -0.01323   3.13573
   D48       -3.09309  -0.00009  -0.00108  -0.01221  -0.01330  -3.10638
   D49       -0.98694  -0.00001  -0.00159  -0.01102  -0.01264  -0.99958
   D50        1.05826   0.00003  -0.00165  -0.01166  -0.01328   1.04497
   D51       -1.06415   0.00024  -0.00425   0.00810   0.00387  -1.06028
   D52        1.04065   0.00009  -0.00475   0.00746   0.00269   1.04334
   D53        3.12061   0.00017  -0.00471   0.00719   0.00249   3.12310
   D54        3.09939   0.00012  -0.00394   0.00864   0.00474   3.10412
   D55       -1.07900  -0.00003  -0.00444   0.00800   0.00356  -1.07544
   D56        1.00096   0.00005  -0.00440   0.00774   0.00335   1.00431
   D57        1.08021   0.00013  -0.00384   0.00792   0.00408   1.08429
   D58       -3.09817  -0.00001  -0.00435   0.00728   0.00290  -3.09527
   D59       -1.01822   0.00007  -0.00430   0.00701   0.00270  -1.01552
   D60       -1.10018   0.00019  -0.00285  -0.00663  -0.00955  -1.10974
   D61        2.01277   0.00015  -0.00310  -0.00178  -0.00498   2.00779
   D62        3.05347   0.00007  -0.00208  -0.00677  -0.00885   3.04462
   D63       -0.11677   0.00002  -0.00232  -0.00192  -0.00427  -0.12104
   D64        1.00650   0.00009  -0.00189  -0.00547  -0.00739   0.99911
   D65       -2.16374   0.00004  -0.00214  -0.00063  -0.00281  -2.16655
   D66       -3.05797  -0.00003  -0.00035  -0.00313  -0.00315  -3.06111
   D67        0.11185   0.00001  -0.00010  -0.00781  -0.00756   0.10428
   D68        2.91927   0.00034  -0.00218   0.00736   0.00546   2.92472
   D69       -0.25334   0.00031  -0.00246   0.01251   0.01030  -0.24304
   D70       -0.94366  -0.00008  -0.00661  -0.05753  -0.06357  -1.00723
   D71        0.71048  -0.00001   0.00607   0.01097   0.01708   0.72755
   D72       -1.05900   0.00007  -0.00121   0.00035  -0.00087  -1.05987
   D73        1.05440   0.00002  -0.00109  -0.00041  -0.00147   1.05292
   D74        3.08704   0.00003  -0.00123  -0.00019  -0.00141   3.08562
   D75        3.13654   0.00003  -0.00102   0.00019  -0.00081   3.13573
   D76       -1.03325  -0.00003  -0.00089  -0.00058  -0.00142  -1.03467
   D77        0.99939  -0.00002  -0.00103  -0.00036  -0.00136   0.99803
   D78        1.04225   0.00004  -0.00119   0.00112  -0.00012   1.04213
   D79       -3.12754  -0.00001  -0.00106   0.00036  -0.00073  -3.12826
   D80       -1.09490   0.00000  -0.00121   0.00058  -0.00066  -1.09556
   D81        1.35422   0.00012  -0.00890   0.05319   0.04435   1.39857
   D82       -1.70051   0.00022  -0.00645   0.05152   0.04512  -1.65538
   D83       -0.76270   0.00014  -0.00894   0.05343   0.04450  -0.71820
   D84        2.46575   0.00024  -0.00649   0.05176   0.04528   2.51103
   D85       -2.79622   0.00014  -0.00869   0.05347   0.04480  -2.75142
   D86        0.43223   0.00024  -0.00624   0.05180   0.04558   0.47781
   D87       -3.05151  -0.00006  -0.00155  -0.00440  -0.00594  -3.05745
   D88        0.15232   0.00004  -0.00045  -0.00395  -0.00439   0.14793
   D89        0.01509  -0.00015  -0.00365  -0.00313  -0.00677   0.00831
   D90       -3.06426  -0.00005  -0.00255  -0.00267  -0.00522  -3.06949
   D91        3.06658   0.00009   0.00150   0.00542   0.00692   3.07349
   D92       -0.10247   0.00001  -0.00003  -0.00005  -0.00008  -0.10254
   D93       -0.00764   0.00017   0.00340   0.00392   0.00731  -0.00034
   D94        3.10650   0.00009   0.00187  -0.00156   0.00031   3.10681
   D95       -0.01720   0.00007   0.00260   0.00121   0.00382  -0.01339
   D96        3.08280   0.00004   0.00145   0.00795   0.00940   3.09220
   D97        3.06736  -0.00001   0.00159   0.00080   0.00241   3.06977
   D98       -0.11582  -0.00005   0.00044   0.00754   0.00799  -0.10783
   D99       -0.00290  -0.00013  -0.00191  -0.00334  -0.00524  -0.00814
   D100       3.10973  -0.00005  -0.00073  -0.00136  -0.00208   3.10765
   D101      -3.11690  -0.00005  -0.00037   0.00217   0.00181  -3.11510
   D102      -0.00427   0.00004   0.00081   0.00416   0.00497   0.00070
   D103       0.01215   0.00004  -0.00040   0.00131   0.00090   0.01305
   D104      -3.08159   0.00005   0.00101  -0.00683  -0.00581  -3.08740
   D105      -3.09981  -0.00005  -0.00161  -0.00072  -0.00233  -3.10214
   D106       0.08965  -0.00004  -0.00020  -0.00886  -0.00904   0.08060
   D107      -1.03861  -0.00021   0.00560  -0.01785  -0.01214  -1.05075
   D108      -2.89511  -0.00003   0.00588  -0.01872  -0.01291  -2.90803
   D109       0.91841   0.00031   0.00544  -0.01264  -0.00712   0.91129
   D110       2.04950  -0.00024   0.00407  -0.00895  -0.00479   2.04471
   D111       0.19300  -0.00006   0.00435  -0.00982  -0.00556   0.18744
   D112      -2.27667   0.00028   0.00391  -0.00374   0.00023  -2.27644
   D113      -1.06285   0.00001   0.00433  -0.00707  -0.00269  -1.06554
   D114       3.09873  -0.00006   0.00420  -0.00947  -0.00525   3.09348
   D115       1.06951  -0.00001   0.00399  -0.00941  -0.00537   1.06414
   D116       1.05514   0.00004   0.00404  -0.00758  -0.00355   1.05159
   D117      -1.06646  -0.00002   0.00391  -0.00999  -0.00612  -1.07258
   D118      -3.09569   0.00002   0.00370  -0.00992  -0.00624  -3.10192
   D119       3.13854   0.00003   0.00403  -0.00599  -0.00197   3.13657
   D120       1.01694  -0.00003   0.00390  -0.00840  -0.00453   1.01241
   D121      -1.01228   0.00001   0.00369  -0.00833  -0.00465  -1.01694
   D122       0.09814  -0.00006   0.00344   0.02007   0.02347   0.12162
   D123      -3.02588  -0.00002   0.00308   0.01163   0.01468  -3.01120
   D124       2.21765  -0.00001   0.00376   0.02267   0.02643   2.24408
   D125      -0.90638   0.00003   0.00341   0.01423   0.01764  -0.88874
   D126      -2.03036   0.00007   0.00346   0.02221   0.02564  -2.00472
   D127       1.12879   0.00010   0.00311   0.01376   0.01685   1.14565
   D128      -3.12036  -0.00006   0.00143  -0.00867  -0.00732  -3.12768
   D129       0.03164  -0.00007   0.00040  -0.01279  -0.01245   0.01919
   D130       0.00628  -0.00009   0.00171  -0.00149   0.00015   0.00643
   D131      -3.12490  -0.00009   0.00069  -0.00561  -0.00498  -3.12989
   D132       3.11893   0.00024   0.00141   0.01249   0.01391   3.13284
   D133      -0.01886   0.00005  -0.00055   0.01432   0.01375  -0.00511
   D134      -0.00893   0.00026   0.00112   0.00586   0.00702  -0.00191
   D135       3.13647   0.00008  -0.00084   0.00768   0.00685  -3.13986
   D136      -0.00135  -0.00012  -0.00397  -0.00344  -0.00733  -0.00868
   D137       2.96986   0.00012  -0.00512   0.03969   0.03440   3.00426
   D138       3.13063  -0.00011  -0.00302   0.00038  -0.00259   3.12804
   D139      -0.18134   0.00013  -0.00417   0.04350   0.03915  -0.14219
   D140       0.00854  -0.00035  -0.00370  -0.00833  -0.01205  -0.00351
   D141      -3.14037  -0.00009  -0.00164   0.00036  -0.00134   3.14148
   D142      -3.13684  -0.00017  -0.00175  -0.01016  -0.01188   3.13446
   D143      -0.00257   0.00010   0.00032  -0.00146  -0.00117  -0.00374
   D144      -0.00441   0.00029   0.00463   0.00715   0.01175   0.00734
   D145      -2.93053  -0.00006   0.00587  -0.04557  -0.03987  -2.97040
   D146      -3.13852   0.00002   0.00252  -0.00175   0.00079  -3.13773
   D147       0.21855  -0.00033   0.00375  -0.05447  -0.05083   0.16772
   D148      -1.00598  -0.00004  -0.00148   0.00566   0.00414  -1.00184
   D149       0.90458  -0.00002  -0.00395   0.00974   0.00566   0.91024
   D150       3.11271  -0.00051  -0.00207  -0.01011  -0.01228   3.10042
   D151       1.90306   0.00027  -0.00276   0.06253   0.05986   1.96292
   D152      -2.46956   0.00030  -0.00523   0.06661   0.06138  -2.40818
   D153      -0.26144  -0.00019  -0.00335   0.04676   0.04344  -0.21800
   D154      -1.26450  -0.00004  -0.01465  -0.00745  -0.02219  -1.28669
   D155       1.22979   0.00033  -0.00781   0.02385   0.01577   1.24557
   D156       3.05460  -0.00022  -0.01235  -0.01398  -0.02634   3.02826
   D157      -0.73429   0.00014  -0.00550   0.01733   0.01162  -0.72267
   D158       0.87787   0.00015  -0.01418   0.00817  -0.00593   0.87194
   D159      -2.91102   0.00051  -0.00733   0.03947   0.03204  -2.87899
   D160       1.98601   0.00039   0.00260   0.01394   0.01730   2.00331
   D161      -0.53149   0.00005  -0.00217  -0.02006  -0.02153  -0.55303
   D162      -1.01971  -0.00008   0.00959   0.07161   0.08133  -0.93838
   D163       1.60441   0.00023   0.01480   0.09348   0.10865   1.71306
         Item               Value     Threshold  Converged?
 Maximum Force            0.002680     0.000450     NO 
 RMS     Force            0.000252     0.000300     YES
 Maximum Displacement     0.277771     0.001800     NO 
 RMS     Displacement     0.052201     0.001200     NO 
 Predicted change in Energy=-2.336238D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.162493   -2.977195    2.957079
      2          6           0       -2.517909   -3.585699    1.685125
      3          6           0       -1.293891   -2.836647    1.243866
      4          6           0       -1.022615   -2.111557    0.095680
      5          7           0       -0.146481   -2.702091    2.042236
      6          6           0        0.763218   -1.919883    1.382232
      7          7           0        0.257686   -1.535516    0.198751
      8          6           0       -4.621772   -0.072887    0.972524
      9          6           0       -5.001858    0.848262   -0.207175
     10          6           0       -4.950786    0.139866   -1.586509
     11          6           0       -3.563752   -0.382891   -1.922680
     12          8           0       -2.628909    0.593017   -2.050450
     13          8           0       -3.290705   -1.605958   -2.046307
     14          6           0       -1.768631    3.876103    2.771092
     15          6           0       -1.522147    4.315076    1.302443
     16          6           0       -0.518996    3.434689    0.610834
     17          6           0       -0.640184    2.185201    0.025504
     18          7           0        0.847898    3.741920    0.529337
     19          6           0        1.502432    2.705750   -0.082866
     20          7           0        0.624564    1.737836   -0.392230
     21          6           0        5.473117   -0.102628    2.417782
     22          6           0        6.017849   -0.439222    1.011713
     23          6           0        4.926264   -0.469296   -0.023270
     24          6           0        3.588698   -0.129061    0.059356
     25          7           0        5.102991   -0.892383   -1.350012
     26          6           0        3.905221   -0.802180   -2.013165
     27          7           0        2.959612   -0.345557   -1.180418
     28         30           0        0.882618   -0.145969   -1.246270
     29          1           0       -4.076732   -3.524868    3.214771
     30          1           0       -3.427949   -1.926728    2.801775
     31          1           0       -2.491276   -3.037904    3.825060
     32          1           0       -3.236985   -3.565453    0.859856
     33          1           0       -2.275220   -4.643378    1.863726
     34          1           0       -1.652913   -1.978581   -0.773112
     35          1           0       -0.016043   -3.118241    2.955657
     36          1           0        1.736658   -1.673376    1.772257
     37          1           0       -3.589634   -0.437860    0.877357
     38          1           0       -5.283796   -0.947553    1.015035
     39          1           0       -4.707516    0.463090    1.927226
     40          1           0       -6.021529    1.228675   -0.056889
     41          1           0       -4.335655    1.721207   -0.233661
     42          1           0       -5.642783   -0.709071   -1.604869
     43          1           0       -5.250174    0.849593   -2.367937
     44          1           0       -2.161644    2.853386    2.809095
     45          1           0       -2.498909    4.539980    3.248897
     46          1           0       -0.843353    3.909477    3.359890
     47          1           0       -2.467390    4.282803    0.748959
     48          1           0       -1.183637    5.360025    1.282014
     49          1           0       -1.535145    1.614289   -0.168556
     50          1           0        1.272622    4.605529    0.844099
     51          1           0        2.558285    2.698343   -0.298336
     52          1           0        5.001346    0.887815    2.438748
     53          1           0        4.737577   -0.846707    2.747830
     54          1           0        6.290361   -0.093889    3.146313
     55          1           0        6.525543   -1.414217    1.040264
     56          1           0        6.780446    0.300437    0.727421
     57          1           0        3.048051    0.253520    0.908770
     58          1           0        5.973556   -1.216252   -1.754903
     59          1           0        3.763664   -1.066816   -3.048971
     60          8           0       -0.380965   -0.279367   -2.671908
     61          1           0       -0.481629   -0.983603   -3.336322
     62          1           0       -1.656561    0.249574   -2.365077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1717826      0.0966563      0.0852946
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.3599136992 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20117 LenP2D=   75873.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000360   -0.000361    0.000958 Ang=  -0.12 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46648213     A.U. after   11 cycles
            NFock= 11  Conv=0.59D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20117 LenP2D=   75873.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000059422   -0.000026440   -0.000317505
      3        6           0.000139067   -0.000301231    0.000044786
      4        6           0.000010259    0.000060255    0.000577087
      5        7           0.000283090   -0.000500035   -0.000157289
      6        6           0.000030013    0.000551101    0.000323600
      7        7           0.000089906    0.000099374   -0.000806427
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000164828    0.000302724    0.000179269
     10        6           0.000154503   -0.000862297   -0.000078740
     11        6          -0.000630867    0.000734890   -0.000518824
     12        8          -0.000593983   -0.000033027    0.001345541
     13        8           0.000093390    0.001212116    0.000420473
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000159636   -0.000276949    0.000062961
     16        6           0.000038305    0.000080327    0.000301291
     17        6           0.000114045    0.000164548   -0.000292931
     18        7          -0.000178683    0.000067018   -0.000197141
     19        6           0.000384192   -0.000082843   -0.000003467
     20        7          -0.000859405   -0.000067036    0.000071438
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000129104   -0.000030792   -0.000075597
     23        6           0.000605333   -0.000104068   -0.000125833
     24        6          -0.000511772   -0.000425003   -0.000277147
     25        7           0.000211238    0.000330908   -0.000170035
     26        6          -0.000570030   -0.000456240   -0.000336049
     27        7           0.000388687    0.000626788    0.000657427
     28       30          -0.000285461   -0.000358092    0.000705186
     29        1           0.000103764    0.000101600   -0.000029218
     30        1           0.000113146   -0.000125807   -0.000064943
     31        1           0.000056770    0.000118629   -0.000045764
     32        1           0.000007283    0.000039840   -0.000047562
     33        1          -0.000149016    0.000044055    0.000103162
     34        1           0.000017962   -0.000147965   -0.000205677
     35        1           0.000085204   -0.000112669   -0.000045812
     36        1          -0.000015681    0.000037436   -0.000049053
     37        1          -0.000423673    0.000298228   -0.000131208
     38        1          -0.000086669   -0.000175145    0.000018341
     39        1          -0.000078396   -0.000073259    0.000141895
     40        1           0.000065443    0.000081752   -0.000108516
     41        1           0.000003606    0.000059802   -0.000058461
     42        1           0.000212059    0.000009593   -0.000069943
     43        1           0.000057243    0.000216146   -0.000020182
     44        1           0.000120830    0.000000548    0.000011023
     45        1           0.000055438   -0.000058945   -0.000001879
     46        1           0.000053394    0.000004027   -0.000009443
     47        1           0.000007490   -0.000141500    0.000030899
     48        1          -0.000133673    0.000127455   -0.000221139
     49        1           0.000072167    0.000136260   -0.000172422
     50        1           0.000042902   -0.000021358    0.000026977
     51        1          -0.000015905   -0.000033764    0.000066290
     52        1           0.000106396   -0.000065793   -0.000158192
     53        1           0.000163410   -0.000073884   -0.000021346
     54        1           0.000130370   -0.000081094    0.000044202
     55        1           0.000000527   -0.000015730    0.000088277
     56        1           0.000040348    0.000010798    0.000103655
     57        1           0.000027581    0.000016277    0.000020162
     58        1           0.000044466    0.000140532   -0.000012021
     59        1           0.000004580   -0.000204705    0.000063705
     60        8          -0.001128478    0.000759193    0.000535234
     61        1           0.000976765    0.000432678   -0.000149613
     62        1           0.000969153   -0.002466828   -0.001797612
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002466828 RMS     0.000383241

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001181550 RMS     0.000220126
 Search for a local minimum.
 Step number  21 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21
 DE= -2.71D-04 DEPred=-2.34D-04 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 3.21D-01 DXNew= 2.8275D+00 9.6360D-01
 Trust test= 1.16D+00 RLast= 3.21D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  0
     Eigenvalues ---    0.00114   0.00163   0.00179   0.00198   0.00229
     Eigenvalues ---    0.00243   0.00250   0.00435   0.00471   0.00752
     Eigenvalues ---    0.00860   0.00993   0.01154   0.01202   0.01414
     Eigenvalues ---    0.01447   0.01478   0.01604   0.01753   0.01775
     Eigenvalues ---    0.01850   0.01899   0.01902   0.01930   0.01973
     Eigenvalues ---    0.01997   0.02112   0.02160   0.02257   0.02282
     Eigenvalues ---    0.02300   0.02406   0.02631   0.02959   0.03383
     Eigenvalues ---    0.03602   0.03879   0.03906   0.04112   0.04150
     Eigenvalues ---    0.04328   0.04499   0.04709   0.04934   0.05265
     Eigenvalues ---    0.05323   0.05330   0.05352   0.05398   0.05412
     Eigenvalues ---    0.05431   0.05467   0.05517   0.05527   0.05532
     Eigenvalues ---    0.05599   0.06478   0.08281   0.08464   0.09173
     Eigenvalues ---    0.09333   0.09388   0.09438   0.10346   0.10944
     Eigenvalues ---    0.11365   0.12260   0.12319   0.12658   0.12866
     Eigenvalues ---    0.12902   0.13241   0.13984   0.14819   0.15387
     Eigenvalues ---    0.15606   0.15926   0.15962   0.15978   0.15985
     Eigenvalues ---    0.15989   0.15996   0.15997   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16004   0.16013
     Eigenvalues ---    0.16028   0.16035   0.16044   0.16064   0.16168
     Eigenvalues ---    0.16343   0.16835   0.17533   0.19651   0.20189
     Eigenvalues ---    0.21712   0.21941   0.22098   0.22320   0.22749
     Eigenvalues ---    0.22846   0.23025   0.23069   0.23533   0.23600
     Eigenvalues ---    0.24084   0.24542   0.24846   0.25008   0.26041
     Eigenvalues ---    0.26452   0.27014   0.27491   0.27664   0.28069
     Eigenvalues ---    0.29853   0.30959   0.31845   0.32077   0.32880
     Eigenvalues ---    0.33795   0.33842   0.33918   0.33922   0.33941
     Eigenvalues ---    0.33986   0.34008   0.34033   0.34050   0.34105
     Eigenvalues ---    0.34124   0.34167   0.34223   0.34248   0.34276
     Eigenvalues ---    0.34296   0.34313   0.34345   0.34364   0.34408
     Eigenvalues ---    0.34421   0.35090   0.35651   0.36148   0.36209
     Eigenvalues ---    0.36354   0.36405   0.36490   0.39158   0.39597
     Eigenvalues ---    0.39964   0.42865   0.42928   0.43153   0.45224
     Eigenvalues ---    0.45470   0.45513   0.45536   0.45593   0.45650
     Eigenvalues ---    0.46591   0.49854   0.50131   0.50245   0.54177
     Eigenvalues ---    0.54485   0.55369   0.57910   0.692341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18
 RFO step:  Lambda=-4.80427476D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.65341   -0.43233   -0.89960    0.67852
 Iteration  1 RMS(Cart)=  0.10002112 RMS(Int)=  0.00318508
 Iteration  2 RMS(Cart)=  0.00454028 RMS(Int)=  0.00027162
 Iteration  3 RMS(Cart)=  0.00001065 RMS(Int)=  0.00027160
 New curvilinear step failed, DQL= 4.28D-05 SP=-1.86D-04.
 ITry= 1 IFail=1 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09422294 RMS(Int)=  0.00285864
 Iteration  2 RMS(Cart)=  0.00404014 RMS(Int)=  0.00025603
 Iteration  3 RMS(Cart)=  0.00000924 RMS(Int)=  0.00025601
 New curvilinear step failed, DQL= 3.21D-05 SP=-2.03D-04.
 ITry= 2 IFail=1 DXMaxC= 4.31D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08843977 RMS(Int)=  0.00255062
 Iteration  2 RMS(Cart)=  0.00357121 RMS(Int)=  0.00024162
 Iteration  3 RMS(Cart)=  0.00000822 RMS(Int)=  0.00024161
 New curvilinear step failed, DQL= 2.20D-05 SP=-2.24D-04.
 ITry= 3 IFail=1 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08267478 RMS(Int)=  0.00226100
 Iteration  2 RMS(Cart)=  0.00313342 RMS(Int)=  0.00022837
 Iteration  3 RMS(Cart)=  0.00000771 RMS(Int)=  0.00022835
 New curvilinear step failed, DQL= 1.12D-05 SP=-3.61D-04.
 ITry= 4 IFail=1 DXMaxC= 3.85D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07693202 RMS(Int)=  0.00198976
 Iteration  2 RMS(Cart)=  0.00272687 RMS(Int)=  0.00021624
 Iteration  3 RMS(Cart)=  0.00000680 RMS(Int)=  0.00021623
 New curvilinear step failed, DQL= 5.46D-06 SP=-4.77D-04.
 ITry= 5 IFail=1 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07121689 RMS(Int)=  0.00173681
 Iteration  2 RMS(Cart)=  0.00235147 RMS(Int)=  0.00020521
 Iteration  3 RMS(Cart)=  0.00000570 RMS(Int)=  0.00020520
 New curvilinear step failed, DQL= 2.87D-06 SP=-8.39D-04.
 ITry= 6 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06553664 RMS(Int)=  0.00150208
 Iteration  2 RMS(Cart)=  0.00200708 RMS(Int)=  0.00019523
 Iteration  3 RMS(Cart)=  0.00000489 RMS(Int)=  0.00019523
 New curvilinear step failed, DQL= 1.05D-08 SP=-1.79D-01.
 ITry= 7 IFail=1 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05990114 RMS(Int)=  0.00128541
 Iteration  2 RMS(Cart)=  0.00169382 RMS(Int)=  0.00018625
 Iteration  3 RMS(Cart)=  0.00000384 RMS(Int)=  0.00018625
 New curvilinear step failed, DQL= 8.03D-09 SP=-1.67D-01.
 ITry= 8 IFail=1 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05432437 RMS(Int)=  0.00108671
 Iteration  2 RMS(Cart)=  0.00141135 RMS(Int)=  0.00017820
 Iteration  3 RMS(Cart)=  0.00000295 RMS(Int)=  0.00017820
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017820
 ITry= 9 IFail=0 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73885   0.00050   0.00000   0.00000   0.00000  -5.73885
    Y1       -5.51553  -0.00023   0.00000   0.00000   0.00000  -5.51553
    Z1        5.47396  -0.00027   0.00000   0.00000   0.00000   5.47396
    X8       -8.67302  -0.00068   0.00000   0.00000   0.00000  -8.67302
    Y8       -0.03651   0.00021   0.00000   0.00000   0.00000  -0.03651
    Z8        1.84600  -0.00016   0.00000   0.00000   0.00000   1.84600
   X14       -3.41502   0.00012   0.00000   0.00000   0.00000  -3.41502
   Y14        7.49808  -0.00015   0.00000   0.00000   0.00000   7.49808
   Z14        5.29479  -0.00012   0.00000   0.00000   0.00000   5.29479
   X21       10.43325   0.00041   0.00000   0.00000   0.00000  10.43325
   Y21        0.31748  -0.00029   0.00000   0.00000   0.00000   0.31748
   Z21        4.33658  -0.00029   0.00000   0.00000   0.00000   4.33658
    R1        2.92977   0.00032  -0.00045   0.00165  -0.00006   2.92971
    R2        2.07197  -0.00015   0.00002  -0.00010  -0.00011   2.07186
    R3        2.06842  -0.00014  -0.00034  -0.00053  -0.00049   2.06793
    R4        2.07664  -0.00001  -0.00008  -0.00025  -0.00001   2.07663
    R5        2.83711   0.00000  -0.00080   0.00027  -0.00064   2.83647
    R6        2.06884   0.00003   0.00011   0.00000   0.00011   2.06895
    R7        2.07825  -0.00006   0.00033  -0.00033   0.00027   2.07852
    R8        2.61690  -0.00020  -0.00044  -0.00012  -0.00058   2.61632
    R9        2.65374   0.00021   0.00007   0.00041   0.00024   2.65397
   R10        2.66017  -0.00015  -0.00012   0.00028  -0.00009   2.66008
   R11        2.04384   0.00013   0.00016   0.00012   0.00018   2.04402
   R12        2.58762   0.00025   0.00039  -0.00012   0.00053   2.58815
   R13        1.91277   0.00002   0.00014   0.00003   0.00015   1.91292
   R14        2.53810   0.00016   0.00024   0.00017   0.00029   2.53839
   R15        2.03571  -0.00002  -0.00005   0.00009  -0.00003   2.03568
   R16        3.96819  -0.00045  -0.00239  -0.00598  -0.00357   3.96462
   R17        2.91819   0.00026  -0.00030   0.00090  -0.00008   2.91810
   R18        2.07661  -0.00048  -0.00056  -0.00035  -0.00054   2.07607
   R19        2.07450   0.00019   0.00067   0.00003   0.00059   2.07509
   R20        2.07533   0.00010   0.00035  -0.00015   0.00030   2.07562
   R21        2.93182   0.00031  -0.00111  -0.00032  -0.00115   2.93067
   R22        2.07615  -0.00005   0.00054  -0.00040   0.00046   2.07661
   R23        2.07574   0.00005   0.00019  -0.00004   0.00018   2.07593
   R24        2.87223  -0.00049   0.00212  -0.00073   0.00207   2.87430
   R25        2.07000  -0.00014   0.00019  -0.00022   0.00014   2.07014
   R26        2.07352   0.00014   0.00063   0.00053   0.00074   2.07425
   R27        2.56520  -0.00113  -0.00193  -0.00236  -0.00248   2.56271
   R28        2.37965  -0.00093   0.00075  -0.00069   0.00067   2.38033
   R29        2.03741   0.00118   0.01426   0.00186   0.01445   2.05186
   R30        5.95860   0.00022   0.02716   0.02044   0.03157   5.99016
   R31        2.93388   0.00007  -0.00104   0.00180  -0.00071   2.93317
   R32        2.07169  -0.00004   0.00018  -0.00033   0.00010   2.07179
   R33        2.07211  -0.00007   0.00010  -0.00016   0.00010   2.07221
   R34        2.07348   0.00004   0.00003   0.00015   0.00006   2.07354
   R35        2.84070  -0.00021  -0.00046  -0.00094  -0.00068   2.84002
   R36        2.07084  -0.00002  -0.00004  -0.00040  -0.00012   2.07072
   R37        2.07606   0.00009   0.00044   0.00003   0.00044   2.07650
   R38        2.61747  -0.00002  -0.00023  -0.00066  -0.00038   2.61709
   R39        2.65197  -0.00005   0.00067   0.00054   0.00077   2.65274
   R40        2.65520  -0.00031   0.00068   0.00012   0.00069   2.65589
   R41        2.03929  -0.00010  -0.00047   0.00035  -0.00040   2.03889
   R42        2.58889   0.00004  -0.00024  -0.00027  -0.00030   2.58860
   R43        1.91347   0.00001   0.00001  -0.00008   0.00000   1.91347
   R44        2.53760   0.00014  -0.00005   0.00005  -0.00004   2.53755
   R45        2.03645  -0.00003  -0.00005  -0.00012  -0.00008   2.03637
   R46        3.93893  -0.00001   0.00421   0.00146   0.00448   3.94341
   R47        2.91965   0.00015  -0.00062   0.00091  -0.00055   2.91910
   R48        2.07353  -0.00011   0.00023  -0.00026   0.00024   2.07377
   R49        2.07320  -0.00006   0.00003  -0.00039   0.00013   2.07333
   R50        2.06899   0.00013   0.00023   0.00007   0.00006   2.06905
   R51        2.84317   0.00011   0.00046  -0.00008   0.00062   2.84380
   R52        2.07800   0.00001   0.00023  -0.00026   0.00018   2.07817
   R53        2.07824   0.00001   0.00051  -0.00008   0.00050   2.07874
   R54        2.61280   0.00035   0.00048  -0.00020   0.00072   2.61351
   R55        2.65268   0.00016   0.00011   0.00107   0.00014   2.65282
   R56        2.65885  -0.00040   0.00065   0.00027   0.00105   2.65990
   R57        2.03545   0.00001  -0.00011   0.00022  -0.00006   2.03539
   R58        2.59283   0.00035   0.00078  -0.00069   0.00047   2.59330
   R59        1.91480   0.00000   0.00013  -0.00013   0.00010   1.91490
   R60        2.53262   0.00013  -0.00020   0.00035  -0.00006   2.53256
   R61        2.03790  -0.00001  -0.00008   0.00014  -0.00005   2.03785
   R62        3.94499   0.00011   0.00046   0.00301   0.00129   3.94629
   R63        3.60877   0.00000   0.00105  -0.00026   0.00104   3.60981
   R64        1.83948  -0.00051  -0.00228   0.00065  -0.00234   1.83714
   R65        2.67319  -0.00099  -0.00023  -0.00936  -0.00226   2.67093
    A1        1.92138   0.00009   0.00070   0.00056   0.00086   1.92224
    A2        1.94025  -0.00018  -0.00026  -0.00184  -0.00063   1.93962
    A3        1.95237  -0.00001  -0.00105  -0.00036  -0.00120   1.95117
    A4        1.88652   0.00005  -0.00009   0.00067   0.00014   1.88666
    A5        1.87137   0.00004   0.00102   0.00185   0.00139   1.87276
    A6        1.88938   0.00002  -0.00027  -0.00074  -0.00047   1.88891
    A7        1.96522  -0.00043  -0.00160  -0.00342  -0.00204   1.96318
    A8        1.91570  -0.00002  -0.00025  -0.00073  -0.00054   1.91517
    A9        1.91345   0.00015   0.00115   0.00086   0.00131   1.91475
   A10        1.88043   0.00009   0.00164   0.00040   0.00167   1.88211
   A11        1.92586   0.00026  -0.00128   0.00297  -0.00075   1.92511
   A12        1.85996  -0.00004   0.00043   0.00008   0.00047   1.86043
   A13        2.29781  -0.00059   0.00018  -0.00072  -0.00016   2.29765
   A14        2.14940   0.00060  -0.00038   0.00027  -0.00002   2.14938
   A15        1.83501  -0.00002  -0.00004  -0.00018  -0.00015   1.83486
   A16        1.90892   0.00020   0.00039  -0.00002   0.00050   1.90942
   A17        2.23476  -0.00009  -0.00077  -0.00005  -0.00084   2.23392
   A18        2.13949  -0.00011   0.00032   0.00004   0.00028   2.13977
   A19        1.90025  -0.00010  -0.00005   0.00032   0.00003   1.90028
   A20        2.18823   0.00008  -0.00042   0.00011  -0.00039   2.18784
   A21        2.19470   0.00003   0.00044  -0.00044   0.00036   2.19506
   A22        1.91573  -0.00005  -0.00010  -0.00032  -0.00023   1.91550
   A23        2.16101   0.00008   0.00029   0.00052   0.00042   2.16142
   A24        2.20640  -0.00004  -0.00018  -0.00022  -0.00020   2.20620
   A25        1.86475  -0.00004  -0.00018   0.00020  -0.00015   1.86460
   A26        2.08411   0.00018  -0.00458  -0.00185  -0.00540   2.07872
   A27        2.32364  -0.00015   0.00407   0.00061   0.00461   2.32826
   A28        1.94243  -0.00038   0.00073  -0.00215   0.00024   1.94267
   A29        1.93523   0.00007  -0.00044  -0.00024  -0.00045   1.93478
   A30        1.93239   0.00021  -0.00030   0.00225   0.00016   1.93255
   A31        1.88089   0.00012   0.00009   0.00071   0.00023   1.88113
   A32        1.88674   0.00009  -0.00071   0.00024  -0.00071   1.88603
   A33        1.88400  -0.00010   0.00063  -0.00081   0.00054   1.88454
   A34        1.98091  -0.00023   0.00033  -0.00064   0.00024   1.98115
   A35        1.90761   0.00022  -0.00097   0.00020  -0.00101   1.90660
   A36        1.92111   0.00003  -0.00008   0.00060   0.00010   1.92121
   A37        1.88627  -0.00002   0.00130  -0.00067   0.00116   1.88744
   A38        1.89807   0.00008  -0.00080   0.00094  -0.00062   1.89745
   A39        1.86610  -0.00007   0.00024  -0.00044   0.00015   1.86625
   A40        1.96462   0.00011   0.00203   0.00297   0.00291   1.96753
   A41        1.92621   0.00012   0.00020   0.00271   0.00063   1.92683
   A42        1.90587  -0.00015  -0.00083   0.00091  -0.00068   1.90519
   A43        1.88204  -0.00021  -0.00120  -0.00162  -0.00156   1.88048
   A44        1.89014   0.00005  -0.00043  -0.00317  -0.00120   1.88894
   A45        1.89334   0.00008   0.00016  -0.00210  -0.00022   1.89312
   A46        1.98452   0.00090   0.00016   0.00250   0.00087   1.98538
   A47        2.15753  -0.00015  -0.00137  -0.00203  -0.00177   2.15576
   A48        2.14088  -0.00075   0.00128  -0.00066   0.00094   2.14182
   A49        2.00375   0.00042   0.00582   0.00177   0.00531   2.00905
   A50        1.61244   0.00060  -0.00210  -0.00322  -0.00225   1.61019
   A51        1.93208   0.00001   0.00021   0.00052   0.00033   1.93241
   A52        1.92490   0.00008  -0.00026   0.00085  -0.00010   1.92480
   A53        1.94458  -0.00008  -0.00008   0.00026  -0.00002   1.94456
   A54        1.88699   0.00001   0.00024   0.00015   0.00026   1.88725
   A55        1.88818  -0.00002   0.00029  -0.00085   0.00013   1.88831
   A56        1.88533   0.00000  -0.00039  -0.00099  -0.00060   1.88473
   A57        1.95581  -0.00007  -0.00001   0.00089   0.00010   1.95592
   A58        1.90976   0.00013   0.00018   0.00100   0.00039   1.91016
   A59        1.91287   0.00000  -0.00023   0.00079  -0.00005   1.91283
   A60        1.90286  -0.00008  -0.00056  -0.00276  -0.00109   1.90177
   A61        1.92078   0.00007   0.00040   0.00083   0.00058   1.92136
   A62        1.85918  -0.00005   0.00023  -0.00086   0.00005   1.85923
   A63        2.29743  -0.00017   0.00241   0.00031   0.00245   2.29988
   A64        2.15135   0.00015  -0.00230  -0.00062  -0.00242   2.14893
   A65        1.83192   0.00002   0.00007  -0.00001   0.00008   1.83200
   A66        1.91145   0.00004   0.00012   0.00002   0.00012   1.91157
   A67        2.24695   0.00000   0.00001   0.00017   0.00004   2.24698
   A68        2.12303  -0.00004  -0.00009  -0.00036  -0.00016   2.12287
   A69        1.90257  -0.00003  -0.00038   0.00007  -0.00037   1.90220
   A70        2.18612   0.00005  -0.00004   0.00028   0.00002   2.18614
   A71        2.19393  -0.00002   0.00034  -0.00024   0.00029   2.19423
   A72        1.91323  -0.00008   0.00062  -0.00020   0.00058   1.91381
   A73        2.16839   0.00004  -0.00031  -0.00006  -0.00032   2.16807
   A74        2.20124   0.00004  -0.00031   0.00025  -0.00025   2.20099
   A75        1.86551   0.00005  -0.00046   0.00019  -0.00042   1.86509
   A76        2.11883   0.00043   0.00479   0.00459   0.00567   2.12450
   A77        2.29814  -0.00048  -0.00409  -0.00470  -0.00504   2.29310
   A78        1.94511  -0.00018  -0.00002  -0.00020  -0.00006   1.94505
   A79        1.94165  -0.00005   0.00004  -0.00011  -0.00005   1.94160
   A80        1.92211  -0.00007   0.00018  -0.00045   0.00022   1.92234
   A81        1.89462   0.00017  -0.00010   0.00063  -0.00014   1.89449
   A82        1.87655   0.00013  -0.00081   0.00056  -0.00062   1.87593
   A83        1.88145   0.00001   0.00071  -0.00041   0.00063   1.88208
   A84        1.95476   0.00001   0.00055   0.00140   0.00135   1.95611
   A85        1.90956  -0.00004   0.00052   0.00108   0.00062   1.91018
   A86        1.91051  -0.00010  -0.00098  -0.00167  -0.00153   1.90898
   A87        1.91252   0.00005   0.00059   0.00124   0.00070   1.91322
   A88        1.91634   0.00006  -0.00071  -0.00175  -0.00120   1.91514
   A89        1.85761   0.00002   0.00001  -0.00039  -0.00001   1.85760
   A90        2.28610  -0.00036   0.00156  -0.00042   0.00199   2.28810
   A91        2.17106   0.00047  -0.00098   0.00013  -0.00142   2.16963
   A92        1.82600  -0.00010  -0.00055   0.00036  -0.00054   1.82546
   A93        1.91986   0.00012   0.00141  -0.00161   0.00114   1.92100
   A94        2.23968  -0.00009  -0.00003   0.00057   0.00006   2.23974
   A95        2.12363  -0.00002  -0.00137   0.00105  -0.00119   2.12244
   A96        1.90402  -0.00006  -0.00062   0.00087  -0.00039   1.90363
   A97        2.19220   0.00000  -0.00025  -0.00009  -0.00030   2.19190
   A98        2.18696   0.00006   0.00087  -0.00080   0.00067   2.18763
   A99        1.91561  -0.00006   0.00159  -0.00179   0.00151   1.91713
   A100       2.16843  -0.00001  -0.00023   0.00043  -0.00029   2.16814
   A101       2.19914   0.00008  -0.00136   0.00136  -0.00124   2.19790
   A102       1.85924   0.00011  -0.00182   0.00218  -0.00171   1.85753
   A103       2.04645   0.00036   0.00017   0.00147   0.00057   2.04703
   A104       2.36736  -0.00048   0.00684  -0.00034   0.00560   2.37296
   A105       1.85381   0.00022   0.00629   0.01013   0.00831   1.86212
   A106       1.78352  -0.00018   0.00183   0.00185   0.00271   1.78623
   A107       1.84479   0.00035   0.00239   0.00317   0.00270   1.84750
   A108       1.76874   0.00020  -0.00831  -0.00372  -0.00905   1.75969
   A109       1.86199  -0.00029  -0.00462  -0.00697  -0.00589   1.85609
   A110       2.31201  -0.00020   0.00401  -0.00091   0.00342   2.31543
   A111       2.25044  -0.00013  -0.00363  -0.00250  -0.00374   2.24670
   A112       1.99173  -0.00017   0.01132   0.00424   0.01332   2.00505
   A113       1.90214   0.00034  -0.00181   0.00280  -0.00179   1.90035
   A114       1.52646  -0.00067  -0.00542  -0.01088  -0.00818   1.51828
   A115       3.04840   0.00023  -0.01581  -0.00644  -0.01671   3.03169
    D1        3.09490  -0.00012   0.00490   0.00108   0.00514   3.10004
    D2        1.00022   0.00005   0.00401   0.00332   0.00472   1.00494
    D3       -1.03718   0.00002   0.00297   0.00314   0.00370  -1.03348
    D4        1.00496  -0.00013   0.00472   0.00105   0.00480   1.00976
    D5       -1.08973   0.00005   0.00383   0.00328   0.00439  -1.08534
    D6       -3.12712   0.00002   0.00279   0.00311   0.00336  -3.12376
    D7       -1.10952  -0.00002   0.00598   0.00354   0.00668  -1.10284
    D8        3.07898   0.00015   0.00508   0.00578   0.00626   3.08524
    D9        1.04159   0.00012   0.00404   0.00561   0.00524   1.04683
   D10       -2.02198   0.00034   0.04484   0.06539   0.05803  -1.96395
   D11        1.06504   0.00021   0.03982   0.04744   0.04944   1.11448
   D12        0.09296   0.00012   0.04467   0.06261   0.05722   0.15018
   D13       -3.10321  -0.00002   0.03964   0.04466   0.04863  -3.05458
   D14        2.11704   0.00026   0.04544   0.06453   0.05834   2.17538
   D15       -1.07913   0.00012   0.04042   0.04658   0.04975  -1.02938
   D16        3.08355  -0.00036  -0.00451  -0.01583  -0.00768   3.07587
   D17       -0.06288  -0.00020  -0.01137  -0.02308  -0.01600  -0.07888
   D18       -0.01071  -0.00026  -0.00017  -0.00029  -0.00024  -0.01094
   D19        3.12604  -0.00010  -0.00704  -0.00754  -0.00855   3.11749
   D20       -3.09617   0.00042   0.00370   0.01390   0.00642  -3.08975
   D21        0.04704   0.00020   0.00413   0.01620   0.00732   0.05436
   D22        0.00319   0.00029  -0.00023   0.00000  -0.00023   0.00295
   D23       -3.13679   0.00008   0.00020   0.00230   0.00067  -3.13612
   D24        0.01446   0.00013   0.00051   0.00048   0.00062   0.01509
   D25       -2.99065   0.00022   0.00464   0.00699   0.00596  -2.98469
   D26       -3.12261  -0.00002   0.00692   0.00725   0.00841  -3.11420
   D27        0.15546   0.00007   0.01105   0.01377   0.01374   0.16921
   D28        0.00587  -0.00022   0.00056   0.00030   0.00064   0.00651
   D29       -3.12542  -0.00016   0.00115   0.00247   0.00162  -3.12380
   D30       -3.13735  -0.00001   0.00013  -0.00201  -0.00027  -3.13762
   D31        0.01455   0.00006   0.00072   0.00016   0.00071   0.01526
   D32       -0.01233   0.00006  -0.00064  -0.00047  -0.00076  -0.01309
   D33        2.96613   0.00000  -0.00659  -0.00855  -0.00842   2.95771
   D34        3.11863  -0.00001  -0.00125  -0.00270  -0.00178   3.11686
   D35       -0.18609  -0.00007  -0.00720  -0.01078  -0.00944  -0.19553
   D36        1.75122  -0.00014  -0.03554  -0.03702  -0.04293   1.70828
   D37       -2.68535   0.00008  -0.04197  -0.03728  -0.04922  -2.73457
   D38       -0.22272  -0.00006  -0.03403  -0.03490  -0.04107  -0.26379
   D39       -1.21097  -0.00005  -0.02943  -0.02832  -0.03506  -1.24603
   D40        0.63565   0.00017  -0.03585  -0.02858  -0.04134   0.59430
   D41        3.09827   0.00003  -0.02791  -0.02620  -0.03319   3.06508
   D42        1.07785   0.00001  -0.00628   0.01342  -0.00353   1.07432
   D43       -3.09853  -0.00002  -0.00508   0.01228  -0.00261  -3.10114
   D44       -1.05398   0.00005  -0.00541   0.01221  -0.00296  -1.05694
   D45       -1.01562   0.00007  -0.00659   0.01411  -0.00368  -1.01930
   D46        1.09118   0.00004  -0.00539   0.01297  -0.00276   1.08842
   D47        3.13573   0.00010  -0.00572   0.01290  -0.00311   3.13262
   D48       -3.10638   0.00002  -0.00689   0.01381  -0.00416  -3.11054
   D49       -0.99958  -0.00001  -0.00569   0.01267  -0.00324  -1.00282
   D50        1.04497   0.00005  -0.00602   0.01259  -0.00360   1.04138
   D51       -1.06028   0.00015   0.00897  -0.01219   0.00641  -1.05387
   D52        1.04334   0.00004   0.00898  -0.01036   0.00683   1.05017
   D53        3.12310   0.00012   0.00878  -0.01073   0.00651   3.12961
   D54        3.10412   0.00004   0.00905  -0.01155   0.00672   3.11084
   D55       -1.07544  -0.00007   0.00907  -0.00972   0.00713  -1.06831
   D56        1.00431   0.00001   0.00887  -0.01009   0.00682   1.01113
   D57        1.08429   0.00009   0.00850  -0.01116   0.00624   1.09053
   D58       -3.09527  -0.00002   0.00851  -0.00933   0.00666  -3.08861
   D59       -1.01552   0.00006   0.00831  -0.00970   0.00634  -1.00918
   D60       -1.10974   0.00016  -0.00177   0.02961   0.00401  -1.10572
   D61        2.00779  -0.00005   0.00163   0.02090   0.00578   2.01357
   D62        3.04462   0.00008  -0.00252   0.02543   0.00245   3.04707
   D63       -0.12104  -0.00013   0.00088   0.01672   0.00422  -0.11682
   D64        0.99911   0.00007  -0.00184   0.03047   0.00418   1.00329
   D65       -2.16655  -0.00013   0.00156   0.02175   0.00595  -2.16060
   D66       -3.06111  -0.00008  -0.00148   0.00014  -0.00137  -3.06249
   D67        0.10428   0.00012  -0.00478   0.00878  -0.00308   0.10120
   D68        2.92472   0.00004   0.00682   0.00565   0.00780   2.93253
   D69       -0.24304  -0.00016   0.01046  -0.00379   0.00972  -0.23332
   D70       -1.00723  -0.00006  -0.03120  -0.07114  -0.04634  -1.05357
   D71        0.72755   0.00018   0.00170   0.00666   0.00270   0.73025
   D72       -1.05987   0.00010   0.00140   0.01167   0.00373  -1.05614
   D73        1.05292   0.00004   0.00082   0.00945   0.00269   1.05561
   D74        3.08562   0.00006   0.00107   0.00944   0.00295   3.08857
   D75        3.13573   0.00003   0.00114   0.01061   0.00326   3.13899
   D76       -1.03467  -0.00003   0.00055   0.00839   0.00222  -1.03244
   D77        0.99803  -0.00001   0.00081   0.00838   0.00248   1.00052
   D78        1.04213   0.00003   0.00186   0.01111   0.00410   1.04623
   D79       -3.12826  -0.00003   0.00127   0.00890   0.00306  -3.12520
   D80       -1.09556  -0.00001   0.00152   0.00888   0.00332  -1.09224
   D81        1.39857   0.00027   0.04211   0.06614   0.05533   1.45390
   D82       -1.65538   0.00025   0.03908   0.07175   0.05343  -1.60196
   D83       -0.71820   0.00021   0.04228   0.06619   0.05552  -0.66269
   D84        2.51103   0.00018   0.03924   0.07180   0.05361   2.56464
   D85       -2.75142   0.00027   0.04209   0.06836   0.05576  -2.69566
   D86        0.47781   0.00025   0.03906   0.07397   0.05385   0.53166
   D87       -3.05745   0.00013  -0.00153   0.00301  -0.00093  -3.05838
   D88        0.14793   0.00011  -0.00210   0.00620  -0.00085   0.14708
   D89        0.00831   0.00015   0.00096  -0.00188   0.00060   0.00891
   D90       -3.06949   0.00014   0.00040   0.00131   0.00068  -3.06881
   D91        3.07349  -0.00017   0.00225  -0.00504   0.00122   3.07471
   D92       -0.10254  -0.00001  -0.00003  -0.00180  -0.00040  -0.10294
   D93       -0.00034  -0.00018  -0.00024  -0.00073  -0.00040  -0.00073
   D94        3.10681  -0.00001  -0.00252   0.00252  -0.00201   3.10480
   D95       -0.01339  -0.00007  -0.00134   0.00383  -0.00059  -0.01397
   D96        3.09220  -0.00005   0.00395   0.00573   0.00515   3.09735
   D97        3.06977  -0.00005  -0.00082   0.00093  -0.00065   3.06912
   D98       -0.10783  -0.00003   0.00448   0.00283   0.00509  -0.10274
   D99       -0.00814   0.00015  -0.00060   0.00319   0.00004  -0.00810
   D100       3.10765   0.00011  -0.00030   0.00307   0.00034   3.10800
   D101      -3.11510  -0.00002   0.00170  -0.00008   0.00167  -3.11343
   D102       0.00070  -0.00006   0.00201  -0.00020   0.00197   0.00267
   D103       0.01305  -0.00005   0.00118  -0.00426   0.00033   0.01338
   D104      -3.08740  -0.00010  -0.00522  -0.00672  -0.00650  -3.09389
   D105      -3.10214  -0.00001   0.00086  -0.00414   0.00002  -3.10212
   D106       0.08060  -0.00006  -0.00553  -0.00660  -0.00681   0.07379
   D107      -1.05075  -0.00015  -0.01632  -0.01163  -0.01839  -1.06914
   D108      -2.90803  -0.00009  -0.01725  -0.01527  -0.02044  -2.92846
   D109       0.91129   0.00022  -0.01283  -0.00660  -0.01425   0.89704
   D110       2.04471  -0.00010  -0.00932  -0.00900  -0.01087   2.03384
   D111       0.18744  -0.00005  -0.01025  -0.01264  -0.01292   0.17452
   D112      -2.27644   0.00026  -0.00583  -0.00396  -0.00673  -2.28317
   D113      -1.06554   0.00000  -0.00817   0.01781  -0.00443  -1.06997
   D114       3.09348  -0.00004  -0.00964   0.01456  -0.00665   3.08683
   D115       1.06414   0.00002  -0.00939   0.01536  -0.00612   1.05802
   D116       1.05159   0.00006  -0.00828   0.01840  -0.00468   1.04691
   D117      -1.07258   0.00002  -0.00975   0.01515  -0.00690  -1.07948
   D118      -3.10192   0.00008  -0.00950   0.01595  -0.00637  -3.10829
   D119       3.13657   0.00000  -0.00725   0.01753  -0.00377   3.13280
   D120       1.01241  -0.00005  -0.00873   0.01428  -0.00599   1.00642
   D121      -1.01694   0.00001  -0.00848   0.01508  -0.00546  -1.02240
   D122       0.12162  -0.00005   0.00998   0.02289   0.01448   0.13610
   D123      -3.01120  -0.00006   0.00484   0.01024   0.00680  -3.00440
   D124       2.24408  -0.00006   0.01142   0.02605   0.01666   2.26074
   D125      -0.88874  -0.00007   0.00627   0.01340   0.00898  -0.87976
   D126      -2.00472   0.00003   0.01136   0.02529   0.01636  -1.98836
   D127       1.14565   0.00002   0.00621   0.01264   0.00868   1.15432
   D128      -3.12768  -0.00008  -0.00683  -0.00486  -0.00794  -3.13562
   D129       0.01919   0.00005  -0.00866  -0.00575  -0.00990   0.00929
   D130       0.00643  -0.00007  -0.00243   0.00593  -0.00139   0.00504
   D131      -3.12989   0.00007  -0.00427   0.00503  -0.00335  -3.13324
   D132       3.13284  -0.00010   0.00696   0.00094   0.00724   3.14008
   D133      -0.00511  -0.00002   0.00971   0.00684   0.01109   0.00598
   D134      -0.00191  -0.00011   0.00294  -0.00892   0.00125  -0.00066
   D135      -3.13986  -0.00002   0.00569  -0.00303   0.00509  -3.13477
   D136      -0.00868   0.00023   0.00106  -0.00080   0.00104  -0.00765
   D137       3.00426   0.00014   0.02989   0.02002   0.03366   3.03793
   D138       3.12804   0.00010   0.00275   0.00003   0.00285   3.13089
   D139      -0.14219   0.00001   0.03159   0.02085   0.03548  -0.10672
   D140      -0.00351   0.00026  -0.00242   0.00890  -0.00066  -0.00417
   D141       3.14148   0.00009   0.00154   0.00561   0.00254  -3.13916
   D142       3.13446   0.00018  -0.00516   0.00302  -0.00450   3.12996
   D143      -0.00374   0.00001  -0.00120  -0.00026  -0.00129  -0.00503
   D144       0.00734  -0.00029   0.00085  -0.00495  -0.00022   0.00712
   D145      -2.97040  -0.00029  -0.03454  -0.03174  -0.04120  -3.01160
   D146      -3.13773  -0.00012  -0.00321  -0.00160  -0.00349  -3.14122
   D147       0.16772  -0.00012  -0.03859  -0.02839  -0.04447   0.12325
   D148      -1.00184  -0.00004   0.00479  -0.00720   0.00310  -0.99874
   D149       0.91024   0.00021   0.00953   0.00299   0.00998   0.92022
   D150       3.10042  -0.00019  -0.00494  -0.01388  -0.00793   3.09249
   D151       1.96292  -0.00007   0.04291   0.02173   0.04726   2.01018
   D152      -2.40818   0.00018   0.04765   0.03192   0.05414  -2.35404
   D153      -0.21800  -0.00022   0.03318   0.01505   0.03623  -0.18177
   D154      -1.28669   0.00004   0.00789   0.00594   0.00891  -1.27778
   D155       1.24557   0.00024   0.02203   0.01632   0.02509   1.27066
   D156       3.02826  -0.00023   0.00170  -0.00390   0.00089   3.02915
   D157      -0.72267  -0.00004   0.01584   0.00648   0.01706  -0.70560
   D158       0.87194   0.00000   0.01769   0.01221   0.02022   0.89216
   D159      -2.87899   0.00020   0.03183   0.02259   0.03640  -2.84259
   D160       2.00331   0.00036   0.00728   0.00324   0.00734   2.01064
   D161      -0.55303   0.00030  -0.01056  -0.00724  -0.01230  -0.56532
   D162      -0.93838   0.00011   0.03805   0.07265   0.05199  -0.88639
   D163       1.71306   0.00014   0.04781   0.07899   0.06315   1.77621
         Item               Value     Threshold  Converged?
 Maximum Force            0.001165     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.269236     0.001800     NO 
 RMS     Displacement     0.054315     0.001200     NO 
 Predicted change in Energy=-1.420668D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.166569   -2.924457    2.963590
      2          6           0       -2.533605   -3.579988    1.709328
      3          6           0       -1.297760   -2.863245    1.248942
      4          6           0       -1.033862   -2.124202    0.108328
      5          7           0       -0.128363   -2.774906    2.021668
      6          6           0        0.786876   -2.005263    1.354014
      7          7           0        0.263643   -1.584568    0.190579
      8          6           0       -4.610449   -0.012552    0.978904
      9          6           0       -4.999244    0.894758   -0.208596
     10          6           0       -4.960555    0.170324   -1.579291
     11          6           0       -3.579558   -0.367888   -1.920837
     12          8           0       -2.636868    0.596741   -2.061954
     13          8           0       -3.320890   -1.595019   -2.038597
     14          6           0       -1.733605    3.920679    2.774243
     15          6           0       -1.526055    4.304887    1.284769
     16          6           0       -0.525537    3.412484    0.605644
     17          6           0       -0.650715    2.163238    0.021110
     18          7           0        0.844867    3.708984    0.537403
     19          6           0        1.496940    2.666417   -0.066154
     20          7           0        0.614932    1.704645   -0.382715
     21          6           0        5.485017   -0.099582    2.417805
     22          6           0        6.032047   -0.366966    0.998149
     23          6           0        4.934185   -0.424441   -0.029487
     24          6           0        3.583499   -0.143073    0.066438
     25          7           0        5.121502   -0.807541   -1.366963
     26          6           0        3.917326   -0.750188   -2.022643
     27          7           0        2.956841   -0.353980   -1.176154
     28         30           0        0.876906   -0.179170   -1.241311
     29          1           0       -4.087218   -3.451315    3.240865
     30          1           0       -3.418112   -1.876045    2.776350
     31          1           0       -2.492225   -2.966642    3.830238
     32          1           0       -3.253453   -3.570941    0.884452
     33          1           0       -2.307186   -4.636093    1.917101
     34          1           0       -1.678553   -1.964122   -0.745320
     35          1           0        0.012086   -3.212331    2.923682
     36          1           0        1.776291   -1.793605    1.723735
     37          1           0       -3.581057   -0.382853    0.878042
     38          1           0       -5.275876   -0.883966    1.039309
     39          1           0       -4.683536    0.536172    1.927579
     40          1           0       -6.017129    1.278511   -0.053007
     41          1           0       -4.331912    1.766306   -0.251566
     42          1           0       -5.658638   -0.673895   -1.584834
     43          1           0       -5.259399    0.873794   -2.367107
     44          1           0       -2.106790    2.893502    2.861476
     45          1           0       -2.465586    4.590493    3.241155
     46          1           0       -0.797049    3.994207    3.341217
     47          1           0       -2.482175    4.236668    0.753820
     48          1           0       -1.204435    5.353347    1.215969
     49          1           0       -1.548013    1.599417   -0.181524
     50          1           0        1.272955    4.570403    0.853601
     51          1           0        2.554835    2.650192   -0.270646
     52          1           0        4.966753    0.866157    2.472735
     53          1           0        4.788621   -0.887630    2.730489
     54          1           0        6.307545   -0.073017    3.139978
     55          1           0        6.591838   -1.313540    0.993776
     56          1           0        6.751097    0.421039    0.729695
     57          1           0        3.030733    0.193057    0.927581
     58          1           0        6.002159   -1.088518   -1.782074
     59          1           0        3.781069   -0.997244   -3.063463
     60          8           0       -0.388413   -0.300789   -2.667199
     61          1           0       -0.488822   -1.001962   -3.333077
     62          1           0       -1.660845    0.243993   -2.381173
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1718935      0.0964280      0.0851056
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3029.6894316934 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20108 LenP2D=   75833.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000245   -0.000910    0.000152 Ang=   0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46662576     A.U. after   11 cycles
            NFock= 11  Conv=0.45D-08     -V/T= 1.9702
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20108 LenP2D=   75833.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000097085   -0.000352937   -0.000474307
      3        6           0.000291281   -0.000202617    0.000213781
      4        6          -0.000227765   -0.000016493    0.000156470
      5        7           0.000256035   -0.000291471   -0.000269254
      6        6          -0.000124272    0.000514909    0.000409778
      7        7          -0.000060154    0.000113771   -0.000705502
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000028052    0.000447969    0.000368900
     10        6           0.000177047   -0.000936413   -0.000599120
     11        6          -0.000968705   -0.000042430   -0.000485555
     12        8           0.002622882    0.000094283    0.000030162
     13        8           0.000241529    0.001424150    0.000684820
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000096883   -0.000233403   -0.000048897
     16        6           0.000243651    0.000378131    0.000122816
     17        6           0.000248923    0.000014720   -0.000196949
     18        7          -0.000306513   -0.000054208   -0.000236784
     19        6           0.000431013   -0.000038325    0.000002383
     20        7          -0.000916684   -0.000122036   -0.000006924
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000056571   -0.000023275   -0.000184782
     23        6           0.000373693   -0.000026374   -0.000228527
     24        6          -0.000576514   -0.000477655    0.000066268
     25        7          -0.000264175    0.000360122   -0.000163343
     26        6          -0.000506125   -0.000901022   -0.000847877
     27        7           0.001318392    0.000754752    0.001026342
     28       30          -0.000346520   -0.000104943    0.000843357
     29        1           0.000074256    0.000033079   -0.000066451
     30        1           0.000107442   -0.000054726   -0.000103460
     31        1          -0.000016979    0.000111338   -0.000059589
     32        1           0.000059979    0.000075421   -0.000049172
     33        1          -0.000294288    0.000147297    0.000123957
     34        1           0.000054819   -0.000082902   -0.000227203
     35        1           0.000168769   -0.000145500   -0.000114682
     36        1           0.000031901    0.000027486   -0.000050830
     37        1          -0.000230324    0.000231007   -0.000205726
     38        1           0.000070861   -0.000010210    0.000036543
     39        1          -0.000146997   -0.000162069    0.000075706
     40        1           0.000206764    0.000074900   -0.000269234
     41        1          -0.000002789    0.000021641    0.000013242
     42        1           0.000201320    0.000071851   -0.000047188
     43        1           0.000057998    0.000039151    0.000092299
     44        1           0.000151361    0.000042015    0.000031086
     45        1           0.000089852   -0.000089799    0.000004068
     46        1           0.000055723   -0.000029524    0.000052541
     47        1           0.000068370   -0.000161943    0.000015220
     48        1          -0.000188643    0.000014896   -0.000263910
     49        1          -0.000060379    0.000100502   -0.000235931
     50        1           0.000067349   -0.000068113    0.000062013
     51        1          -0.000023037   -0.000045786    0.000103201
     52        1           0.000074909   -0.000134621   -0.000183222
     53        1           0.000253606   -0.000005179    0.000015075
     54        1           0.000125917   -0.000126932    0.000012184
     55        1          -0.000097155    0.000022896    0.000092911
     56        1          -0.000002123   -0.000159998    0.000034172
     57        1           0.000092430    0.000198604    0.000061536
     58        1          -0.000032470    0.000235964   -0.000091185
     59        1           0.000092419   -0.000112452   -0.000019747
     60        8          -0.001895597    0.002210978    0.001050989
     61        1           0.000808177   -0.000576978   -0.000975093
     62        1          -0.001081754   -0.002428539   -0.000016299
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002622882 RMS     0.000478172

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001802736 RMS     0.000269284
 Search for a local minimum.
 Step number  22 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22
 DE= -1.44D-04 DEPred=-1.42D-04 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 2.78D-01 DXNew= 2.8275D+00 8.3328D-01
 Trust test= 1.01D+00 RLast= 2.78D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  0
     Eigenvalues ---    0.00103   0.00160   0.00178   0.00195   0.00229
     Eigenvalues ---    0.00243   0.00251   0.00429   0.00474   0.00745
     Eigenvalues ---    0.00863   0.00987   0.01150   0.01246   0.01414
     Eigenvalues ---    0.01438   0.01478   0.01602   0.01761   0.01778
     Eigenvalues ---    0.01851   0.01899   0.01908   0.01929   0.01968
     Eigenvalues ---    0.01991   0.02102   0.02158   0.02254   0.02281
     Eigenvalues ---    0.02300   0.02413   0.02628   0.02962   0.03378
     Eigenvalues ---    0.03643   0.03875   0.03914   0.04112   0.04170
     Eigenvalues ---    0.04351   0.04475   0.04710   0.04925   0.05270
     Eigenvalues ---    0.05323   0.05337   0.05353   0.05399   0.05412
     Eigenvalues ---    0.05431   0.05467   0.05515   0.05524   0.05530
     Eigenvalues ---    0.05620   0.06474   0.08206   0.08470   0.09193
     Eigenvalues ---    0.09338   0.09388   0.09425   0.10447   0.10955
     Eigenvalues ---    0.11362   0.12260   0.12351   0.12653   0.12856
     Eigenvalues ---    0.12905   0.13221   0.14166   0.14968   0.15403
     Eigenvalues ---    0.15602   0.15925   0.15965   0.15977   0.15983
     Eigenvalues ---    0.15988   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16004   0.16013
     Eigenvalues ---    0.16027   0.16041   0.16055   0.16064   0.16167
     Eigenvalues ---    0.16345   0.16826   0.17478   0.19897   0.20377
     Eigenvalues ---    0.21648   0.21992   0.22111   0.22370   0.22761
     Eigenvalues ---    0.22933   0.23027   0.23068   0.23545   0.23590
     Eigenvalues ---    0.24116   0.24557   0.24900   0.25082   0.26030
     Eigenvalues ---    0.26482   0.27014   0.27504   0.27671   0.28179
     Eigenvalues ---    0.30050   0.31644   0.31848   0.32175   0.33174
     Eigenvalues ---    0.33791   0.33849   0.33917   0.33925   0.33942
     Eigenvalues ---    0.33983   0.34007   0.34038   0.34056   0.34095
     Eigenvalues ---    0.34131   0.34154   0.34225   0.34267   0.34290
     Eigenvalues ---    0.34298   0.34328   0.34350   0.34371   0.34419
     Eigenvalues ---    0.34462   0.35307   0.35639   0.36208   0.36325
     Eigenvalues ---    0.36382   0.36409   0.36774   0.39155   0.39619
     Eigenvalues ---    0.39946   0.42870   0.42929   0.43149   0.45295
     Eigenvalues ---    0.45477   0.45512   0.45568   0.45607   0.45659
     Eigenvalues ---    0.46670   0.49852   0.50120   0.50188   0.54177
     Eigenvalues ---    0.54496   0.55387   0.57905   0.695521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-5.34921457D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.65947   -2.76385    0.84285    1.55134   -1.28981
 Iteration  1 RMS(Cart)=  0.05654662 RMS(Int)=  0.00093021
 Iteration  2 RMS(Cart)=  0.00166093 RMS(Int)=  0.00034984
 New curvilinear step failed, DQL= 1.82D-05 SP=-2.84D-02.
 ITry= 1 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05272517 RMS(Int)=  0.00082526
 Iteration  2 RMS(Cart)=  0.00142743 RMS(Int)=  0.00034518
 New curvilinear step failed, DQL= 1.39D-05 SP=-3.41D-02.
 ITry= 2 IFail=1 DXMaxC= 2.46D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04890876 RMS(Int)=  0.00073011
 Iteration  2 RMS(Cart)=  0.00121318 RMS(Int)=  0.00034092
 New curvilinear step failed, DQL= 1.07D-05 SP=-4.08D-02.
 ITry= 3 IFail=1 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04510170 RMS(Int)=  0.00064515
 Iteration  2 RMS(Cart)=  0.00101898 RMS(Int)=  0.00033704
 New curvilinear step failed, DQL= 8.38D-06 SP=-4.56D-02.
 ITry= 4 IFail=1 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04131034 RMS(Int)=  0.00057079
 Iteration  2 RMS(Cart)=  0.00084424 RMS(Int)=  0.00033352
 New curvilinear step failed, DQL= 6.73D-06 SP=-4.76D-02.
 ITry= 5 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03754321 RMS(Int)=  0.00050732
 Iteration  2 RMS(Cart)=  0.00068915 RMS(Int)=  0.00033036
 New curvilinear step failed, DQL= 5.44D-06 SP=-4.84D-02.
 ITry= 6 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03381269 RMS(Int)=  0.00045492
 Iteration  2 RMS(Cart)=  0.00055374 RMS(Int)=  0.00032753
 New curvilinear step failed, DQL= 4.27D-06 SP=-5.34D-02.
 ITry= 7 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03013704 RMS(Int)=  0.00041336
 Iteration  2 RMS(Cart)=  0.00043767 RMS(Int)=  0.00032504
 New curvilinear step failed, DQL= 2.94D-06 SP=-6.80D-02.
 ITry= 8 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02654430 RMS(Int)=  0.00038200
 Iteration  2 RMS(Cart)=  0.00034096 RMS(Int)=  0.00032285
 New curvilinear step failed, DQL= 1.73D-06 SP=-9.75D-02.
 ITry= 9 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02307919 RMS(Int)=  0.00035959
 Iteration  2 RMS(Cart)=  0.00026312 RMS(Int)=  0.00032098
 New curvilinear step failed, DQL= 5.03D-07 SP=-2.84D-01.
 ITry=10 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01145182 RMS(Int)=  0.01426084 XScale=  4.98897260
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01145251 RMS(Int)=  0.01067462 XScale=  2.48944268
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01145594 RMS(Int)=  0.00708620 XScale=  1.65728042
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01146640 RMS(Int)=  0.00351862 XScale=  1.24241631
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01150301 RMS(Int)=  0.00047537 XScale=  0.99568560
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00230060 RMS(Int)=  0.00281514 XScale=  1.18387128
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00230240 RMS(Int)=  0.00211704 XScale=  1.13078002
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00230493 RMS(Int)=  0.00142947 XScale=  1.08250289
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00230899 RMS(Int)=  0.00077292 XScale=  1.03858179
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00231843 RMS(Int)=  0.00035161 XScale=  0.99894077
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00046369 RMS(Int)=  0.00065187 XScale=  1.03041452
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00046403 RMS(Int)=  0.00053945 XScale=  1.02242664
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00046449 RMS(Int)=  0.00044208 XScale=  1.01463318
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00046521 RMS(Int)=  0.00037150 XScale=  1.00706947
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00046691 RMS(Int)=  0.00034442 XScale=  0.99985504
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00002437 RMS(Int)=  0.00034412 XScale=  1.00012633
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000031 RMS(Int)=  0.00034412 XScale=  1.00013064
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001542 RMS(Int)=  0.00002012 XScale=  5.05921193
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001543 RMS(Int)=  0.00001532 XScale=  2.53002523
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001545 RMS(Int)=  0.00001063 XScale=  1.68697436
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001547 RMS(Int)=  0.00000632 XScale=  1.26545532
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001552 RMS(Int)=  0.00000394 XScale=  1.01253499
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000394 XScale=  1.01257388
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73885   0.00031   0.00000   0.00000   0.00004  -5.73881
    Y1       -5.51553  -0.00028   0.00000   0.00000   0.00002  -5.51551
    Z1        5.47396  -0.00054   0.00000   0.00000  -0.00005   5.47390
    X8       -8.67302  -0.00017   0.00000   0.00000  -0.00008  -8.67310
    Y8       -0.03651   0.00033   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84600  -0.00034   0.00000   0.00000   0.00006   1.84606
   X14       -3.41502   0.00017   0.00000   0.00000   0.00001  -3.41501
   Y14        7.49808  -0.00016   0.00000   0.00000  -0.00001   7.49807
   Z14        5.29479  -0.00028   0.00000   0.00000  -0.00004   5.29475
   X21       10.43325   0.00061   0.00000   0.00000   0.00002  10.43327
   Y21        0.31748  -0.00034   0.00000   0.00000  -0.00001   0.31747
   Z21        4.33658  -0.00047   0.00000   0.00000   0.00003   4.33661
    R1        2.92971   0.00046   0.00057   0.00083   0.00146   2.93116
    R2        2.07186  -0.00009  -0.00012  -0.00014  -0.00026   2.07161
    R3        2.06793  -0.00006  -0.00011  -0.00018  -0.00029   2.06764
    R4        2.07663  -0.00006   0.00011  -0.00033  -0.00022   2.07641
    R5        2.83647   0.00007   0.00046  -0.00068  -0.00035   2.83612
    R6        2.06895   0.00000  -0.00007   0.00003  -0.00004   2.06892
    R7        2.07852  -0.00019  -0.00011  -0.00031  -0.00042   2.07810
    R8        2.61632  -0.00003  -0.00011   0.00000   0.00007   2.61639
    R9        2.65397   0.00017   0.00031   0.00023   0.00044   2.65441
   R10        2.66008  -0.00006   0.00017  -0.00052  -0.00032   2.65976
   R11        2.04402   0.00013  -0.00011   0.00032   0.00021   2.04423
   R12        2.58815   0.00000   0.00005  -0.00016  -0.00033   2.58782
   R13        1.91292  -0.00001  -0.00002   0.00005   0.00002   1.91294
   R14        2.53839   0.00004  -0.00001   0.00006   0.00000   2.53839
   R15        2.03568   0.00002   0.00009   0.00009   0.00018   2.03586
   R16        3.96462  -0.00060  -0.00083  -0.00541  -0.00626   3.95835
   R17        2.91810   0.00031   0.00035   0.00081   0.00114   2.91924
   R18        2.07607  -0.00027   0.00031  -0.00090  -0.00059   2.07548
   R19        2.07509  -0.00003  -0.00042   0.00024  -0.00018   2.07491
   R20        2.07562   0.00000  -0.00016   0.00018   0.00002   2.07564
   R21        2.93067   0.00044  -0.00020   0.00034   0.00000   2.93066
   R22        2.07661  -0.00021  -0.00023  -0.00027  -0.00051   2.07610
   R23        2.07593   0.00002  -0.00007  -0.00009  -0.00016   2.07576
   R24        2.87430  -0.00071  -0.00001  -0.00066  -0.00093   2.87337
   R25        2.07014  -0.00018   0.00003  -0.00027  -0.00024   2.06990
   R26        2.07425  -0.00006  -0.00012   0.00031   0.00019   2.07444
   R27        2.56271  -0.00015   0.00039   0.00009   0.00088   2.56360
   R28        2.38033  -0.00121  -0.00073  -0.00252  -0.00323   2.37710
   R29        2.05186  -0.00180  -0.00956  -0.00865  -0.01787   2.03399
   R30        5.99016  -0.00021   0.05161   0.06777   0.11858   6.10874
   R31        2.93317   0.00032   0.00078   0.00010   0.00098   2.93415
   R32        2.07179  -0.00008  -0.00014  -0.00001  -0.00015   2.07164
   R33        2.07221  -0.00011   0.00003  -0.00029  -0.00026   2.07195
   R34        2.07354   0.00007   0.00001   0.00024   0.00024   2.07378
   R35        2.84002  -0.00020  -0.00012  -0.00052  -0.00062   2.83940
   R36        2.07072  -0.00005  -0.00016  -0.00007  -0.00023   2.07049
   R37        2.07650  -0.00002  -0.00014   0.00018   0.00005   2.07655
   R38        2.61709   0.00004  -0.00022  -0.00032  -0.00049   2.61661
   R39        2.65274  -0.00018   0.00022   0.00016   0.00036   2.65310
   R40        2.65589  -0.00041   0.00014  -0.00062  -0.00045   2.65544
   R41        2.03889   0.00004   0.00013  -0.00051  -0.00037   2.03852
   R42        2.58860  -0.00002  -0.00015   0.00006  -0.00012   2.58847
   R43        1.91347  -0.00001  -0.00004  -0.00003  -0.00007   1.91340
   R44        2.53755   0.00014  -0.00016   0.00012  -0.00004   2.53752
   R45        2.03637  -0.00004  -0.00003  -0.00011  -0.00014   2.03623
   R46        3.94341  -0.00022   0.00101   0.00105   0.00210   3.94551
   R47        2.91910   0.00035   0.00000   0.00046   0.00053   2.91963
   R48        2.07377  -0.00017   0.00010  -0.00031  -0.00021   2.07356
   R49        2.07333  -0.00015   0.00016  -0.00056  -0.00040   2.07293
   R50        2.06905   0.00010  -0.00038   0.00055   0.00017   2.06922
   R51        2.84380  -0.00006   0.00020   0.00000  -0.00014   2.84366
   R52        2.07817  -0.00007  -0.00021  -0.00010  -0.00031   2.07786
   R53        2.07874  -0.00013  -0.00011   0.00000  -0.00011   2.07863
   R54        2.61351  -0.00004   0.00012  -0.00001  -0.00039   2.61313
   R55        2.65282   0.00034   0.00005   0.00059   0.00088   2.65371
   R56        2.65990  -0.00051   0.00097  -0.00106  -0.00065   2.65925
   R57        2.03539   0.00006   0.00009   0.00000   0.00008   2.03547
   R58        2.59330  -0.00009  -0.00094   0.00039  -0.00029   2.59301
   R59        1.91490  -0.00005  -0.00008  -0.00002  -0.00010   1.91481
   R60        2.53256   0.00019   0.00019   0.00006   0.00018   2.53274
   R61        2.03785   0.00003   0.00007  -0.00001   0.00007   2.03791
   R62        3.94629   0.00019   0.00167   0.00157   0.00285   3.94914
   R63        3.60981  -0.00025  -0.00120  -0.00071  -0.00196   3.60785
   R64        1.83714   0.00073   0.00037  -0.00045   0.00037   1.83751
   R65        2.67093  -0.00164   0.00838   0.00873   0.01737   2.68829
    A1        1.92224  -0.00001  -0.00017  -0.00015  -0.00032   1.92192
    A2        1.93962  -0.00022  -0.00016  -0.00127  -0.00143   1.93819
    A3        1.95117   0.00008  -0.00009   0.00001  -0.00008   1.95109
    A4        1.88666   0.00010   0.00034   0.00037   0.00071   1.88737
    A5        1.87276   0.00004   0.00037   0.00131   0.00168   1.87444
    A6        1.88891   0.00002  -0.00025  -0.00018  -0.00043   1.88848
    A7        1.96318  -0.00054   0.00039  -0.00292  -0.00285   1.96033
    A8        1.91517   0.00008  -0.00014  -0.00113  -0.00116   1.91401
    A9        1.91475   0.00007  -0.00028   0.00124   0.00103   1.91578
   A10        1.88211   0.00005  -0.00003  -0.00012  -0.00009   1.88202
   A11        1.92511   0.00042   0.00016   0.00240   0.00267   1.92778
   A12        1.86043  -0.00005  -0.00009   0.00066   0.00053   1.86096
   A13        2.29765  -0.00061   0.00026  -0.00166  -0.00120   2.29645
   A14        2.14938   0.00058   0.00004   0.00078   0.00033   2.14971
   A15        1.83486   0.00002  -0.00021   0.00024   0.00012   1.83497
   A16        1.90942  -0.00004   0.00004  -0.00024  -0.00036   1.90906
   A17        2.23392   0.00011  -0.00006   0.00103   0.00100   2.23491
   A18        2.13977  -0.00007   0.00005  -0.00081  -0.00073   2.13904
   A19        1.90028  -0.00004   0.00019  -0.00026  -0.00007   1.90022
   A20        2.18784   0.00011   0.00003   0.00025   0.00026   2.18810
   A21        2.19506  -0.00007  -0.00018   0.00001  -0.00020   2.19486
   A22        1.91550  -0.00005  -0.00022  -0.00004  -0.00017   1.91533
   A23        2.16142   0.00009   0.00017   0.00080   0.00093   2.16235
   A24        2.20620  -0.00004   0.00003  -0.00076  -0.00077   2.20543
   A25        1.86460   0.00010   0.00013   0.00033   0.00048   1.86508
   A26        2.07872   0.00009  -0.00229  -0.00040  -0.00213   2.07659
   A27        2.32826  -0.00020   0.00177  -0.00088   0.00031   2.32856
   A28        1.94267  -0.00045  -0.00051  -0.00175  -0.00226   1.94041
   A29        1.93478   0.00012   0.00016   0.00000   0.00015   1.93493
   A30        1.93255   0.00024   0.00055   0.00149   0.00204   1.93459
   A31        1.88113   0.00011   0.00006   0.00018   0.00024   1.88136
   A32        1.88603   0.00014  -0.00003   0.00043   0.00040   1.88643
   A33        1.88454  -0.00016  -0.00023  -0.00034  -0.00057   1.88396
   A34        1.98115  -0.00030  -0.00065  -0.00177  -0.00271   1.97844
   A35        1.90660   0.00025  -0.00022   0.00195   0.00190   1.90849
   A36        1.92121   0.00008   0.00048  -0.00001   0.00048   1.92169
   A37        1.88744  -0.00012  -0.00016   0.00049   0.00040   1.88784
   A38        1.89745   0.00018   0.00078  -0.00019   0.00069   1.89814
   A39        1.86625  -0.00009  -0.00022  -0.00040  -0.00066   1.86559
   A40        1.96753   0.00021   0.00043   0.00055   0.00024   1.96777
   A41        1.92683  -0.00006   0.00012   0.00075   0.00109   1.92792
   A42        1.90519  -0.00003   0.00149   0.00019   0.00185   1.90704
   A43        1.88048  -0.00009  -0.00039  -0.00154  -0.00182   1.87866
   A44        1.88894  -0.00009  -0.00079   0.00041  -0.00006   1.88889
   A45        1.89312   0.00006  -0.00095  -0.00041  -0.00144   1.89167
   A46        1.98538   0.00079  -0.00061   0.00168   0.00083   1.98622
   A47        2.15576  -0.00023  -0.00047   0.00115   0.00055   2.15631
   A48        2.14182  -0.00056   0.00099  -0.00283  -0.00147   2.14034
   A49        2.00905   0.00041   0.00228   0.00457   0.00797   2.01702
   A50        1.61019   0.00006  -0.00661  -0.00706  -0.01489   1.59530
   A51        1.93241   0.00002   0.00025   0.00035   0.00060   1.93300
   A52        1.92480   0.00010   0.00013   0.00028   0.00041   1.92521
   A53        1.94456   0.00000   0.00038  -0.00018   0.00019   1.94476
   A54        1.88725  -0.00001  -0.00011   0.00061   0.00050   1.88775
   A55        1.88831  -0.00007  -0.00034  -0.00077  -0.00112   1.88719
   A56        1.88473  -0.00004  -0.00034  -0.00029  -0.00063   1.88410
   A57        1.95592  -0.00001   0.00090   0.00092   0.00180   1.95772
   A58        1.91016   0.00017   0.00014   0.00019   0.00036   1.91052
   A59        1.91283  -0.00002   0.00018   0.00076   0.00092   1.91375
   A60        1.90177  -0.00015  -0.00099  -0.00223  -0.00321   1.89856
   A61        1.92136   0.00005  -0.00008   0.00100   0.00093   1.92229
   A62        1.85923  -0.00005  -0.00022  -0.00075  -0.00098   1.85825
   A63        2.29988  -0.00030   0.00057  -0.00038   0.00028   2.30016
   A64        2.14893   0.00027  -0.00052   0.00049  -0.00009   2.14883
   A65        1.83200   0.00003  -0.00012  -0.00007  -0.00018   1.83182
   A66        1.91157  -0.00001   0.00009   0.00044   0.00049   1.91206
   A67        2.24698   0.00000   0.00004  -0.00006  -0.00001   2.24698
   A68        2.12287   0.00001  -0.00015  -0.00060  -0.00073   2.12214
   A69        1.90220   0.00000   0.00005  -0.00030  -0.00025   1.90196
   A70        2.18614   0.00006   0.00004   0.00045   0.00048   2.18661
   A71        2.19423  -0.00005  -0.00006  -0.00011  -0.00017   2.19406
   A72        1.91381  -0.00011   0.00003   0.00020   0.00026   1.91406
   A73        2.16807   0.00005  -0.00002  -0.00011  -0.00014   2.16793
   A74        2.20099   0.00006   0.00000  -0.00002  -0.00004   2.20096
   A75        1.86509   0.00009  -0.00003  -0.00028  -0.00031   1.86477
   A76        2.12450   0.00041   0.00122   0.00257   0.00395   2.12845
   A77        2.29310  -0.00050  -0.00120  -0.00220  -0.00351   2.28959
   A78        1.94505  -0.00018   0.00012  -0.00052  -0.00040   1.94465
   A79        1.94160   0.00001  -0.00009  -0.00001  -0.00010   1.94150
   A80        1.92234  -0.00011   0.00031  -0.00080  -0.00049   1.92185
   A81        1.89449   0.00014  -0.00049   0.00108   0.00059   1.89508
   A82        1.87593   0.00018   0.00016   0.00036   0.00053   1.87646
   A83        1.88208  -0.00003  -0.00003  -0.00006  -0.00009   1.88199
   A84        1.95611  -0.00003   0.00135  -0.00058  -0.00002   1.95609
   A85        1.91018  -0.00003   0.00049   0.00040   0.00109   1.91127
   A86        1.90898  -0.00001  -0.00081  -0.00059  -0.00115   1.90783
   A87        1.91322   0.00005   0.00015   0.00110   0.00149   1.91470
   A88        1.91514   0.00002  -0.00123  -0.00022  -0.00121   1.91393
   A89        1.85760   0.00000  -0.00001  -0.00009  -0.00020   1.85740
   A90        2.28810  -0.00060   0.00132  -0.00091  -0.00050   2.28759
   A91        2.16963   0.00053  -0.00153   0.00102   0.00027   2.16990
   A92        1.82546   0.00006   0.00023  -0.00011   0.00023   1.82568
   A93        1.92100  -0.00028  -0.00086   0.00001  -0.00088   1.92012
   A94        2.23974   0.00003   0.00045   0.00006   0.00053   2.24027
   A95        2.12244   0.00026   0.00041  -0.00007   0.00036   2.12280
   A96        1.90363   0.00010   0.00050  -0.00006   0.00034   1.90397
   A97        2.19190   0.00001  -0.00008  -0.00012  -0.00014   2.19176
   A98        2.18763  -0.00011  -0.00045   0.00018  -0.00021   2.18742
   A99        1.91713  -0.00051  -0.00032  -0.00056  -0.00128   1.91585
   A100       2.16814   0.00014   0.00005   0.00015   0.00042   2.16856
   A101       2.19790   0.00037   0.00024   0.00038   0.00084   2.19874
   A102       1.85753   0.00063   0.00045   0.00071   0.00159   1.85912
   A103       2.04703   0.00031   0.00070   0.00258   0.00286   2.04989
   A104       2.37296  -0.00095  -0.00194  -0.00267  -0.00293   2.37003
   A105       1.86212   0.00031   0.00124   0.00261   0.00357   1.86568
   A106       1.78623   0.00002   0.00213  -0.00035   0.00122   1.78745
   A107       1.84750  -0.00002   0.00148   0.00355   0.00550   1.85300
   A108       1.75969   0.00020  -0.00188   0.00004  -0.00202   1.75767
   A109       1.85609  -0.00017  -0.00171  -0.00204  -0.00363   1.85246
   A110       2.31543  -0.00021  -0.00093  -0.00270  -0.00327   2.31216
   A111       2.24670  -0.00039   0.00159   0.00001   0.00057   2.24727
   A112       2.00505  -0.00042   0.00342   0.00105   0.00193   2.00698
   A113       1.90035   0.00070   0.00410   0.00646   0.01097   1.91132
   A114       1.51828  -0.00095  -0.01697  -0.02279  -0.03884   1.47944
   A115       3.03169   0.00099   0.00115   0.00484   0.00459   3.03628
    D1        3.10004  -0.00018  -0.00101   0.00235   0.00136   3.10141
    D2        1.00494   0.00006  -0.00106   0.00518   0.00412   1.00907
    D3       -1.03348   0.00003  -0.00072   0.00431   0.00356  -1.02992
    D4        1.00976  -0.00016  -0.00122   0.00280   0.00160   1.01136
    D5       -1.08534   0.00008  -0.00128   0.00563   0.00436  -1.08098
    D6       -3.12376   0.00005  -0.00093   0.00476   0.00380  -3.11996
    D7       -1.10284  -0.00008  -0.00072   0.00391   0.00321  -1.09963
    D8        3.08524   0.00015  -0.00078   0.00674   0.00597   3.09121
    D9        1.04683   0.00013  -0.00043   0.00587   0.00541   1.05223
   D10       -1.96395   0.00026   0.01339   0.04132   0.05465  -1.90929
   D11        1.11448   0.00014   0.01279   0.02576   0.03844   1.15292
   D12        0.15018   0.00006   0.01339   0.03801   0.05137   0.20155
   D13       -3.05458  -0.00006   0.01279   0.02245   0.03515  -3.01943
   D14        2.17538   0.00025   0.01333   0.04002   0.05339   2.22877
   D15       -1.02938   0.00013   0.01273   0.02447   0.03718  -0.99220
   D16        3.07587  -0.00034  -0.00134  -0.01227  -0.01367   3.06220
   D17       -0.07888  -0.00020  -0.00563  -0.01456  -0.02016  -0.09904
   D18       -0.01094  -0.00025  -0.00075   0.00119   0.00037  -0.01057
   D19        3.11749  -0.00011  -0.00504  -0.00110  -0.00611   3.11138
   D20       -3.08975   0.00043   0.00078   0.01147   0.01246  -3.07729
   D21        0.05436   0.00024   0.00214   0.01185   0.01412   0.06848
   D22        0.00295   0.00030   0.00044  -0.00064  -0.00014   0.00281
   D23       -3.13612   0.00012   0.00179  -0.00026   0.00151  -3.13461
   D24        0.01509   0.00011   0.00080  -0.00132  -0.00047   0.01462
   D25       -2.98469   0.00017   0.00258   0.00454   0.00738  -2.97732
   D26       -3.11420  -0.00002   0.00484   0.00081   0.00558  -3.10862
   D27        0.16921   0.00003   0.00661   0.00667   0.01342   0.18263
   D28        0.00651  -0.00024   0.00005  -0.00018  -0.00015   0.00636
   D29       -3.12380  -0.00013   0.00104  -0.00045   0.00055  -3.12325
   D30       -3.13762  -0.00006  -0.00131  -0.00055  -0.00181  -3.13943
   D31        0.01526   0.00005  -0.00033  -0.00083  -0.00111   0.01415
   D32       -0.01309   0.00008  -0.00052   0.00090   0.00037  -0.01272
   D33        2.95771   0.00005  -0.00330  -0.00608  -0.00938   2.94833
   D34        3.11686  -0.00004  -0.00153   0.00120  -0.00034   3.11652
   D35       -0.19553  -0.00006  -0.00432  -0.00578  -0.01009  -0.20562
   D36        1.70828  -0.00013  -0.01358  -0.00787  -0.02143   1.68685
   D37       -2.73457   0.00019  -0.01444  -0.00714  -0.02206  -2.75663
   D38       -0.26379  -0.00006  -0.01299  -0.00828  -0.02136  -0.28515
   D39       -1.24603  -0.00010  -0.01082  -0.00026  -0.01098  -1.25701
   D40        0.59430   0.00023  -0.01168   0.00047  -0.01162   0.58269
   D41        3.06508  -0.00003  -0.01023  -0.00067  -0.01091   3.05417
   D42        1.07432   0.00010   0.00055   0.00614   0.00665   1.08097
   D43       -3.10114  -0.00008  -0.00025   0.00697   0.00672  -3.09442
   D44       -1.05694   0.00001  -0.00037   0.00763   0.00731  -1.04963
   D45       -1.01930   0.00018   0.00072   0.00707   0.00775  -1.01156
   D46        1.08842   0.00000  -0.00009   0.00790   0.00781   1.09623
   D47        3.13262   0.00009  -0.00020   0.00857   0.00841   3.14103
   D48       -3.11054   0.00014   0.00055   0.00651   0.00702  -3.10352
   D49       -1.00282  -0.00004  -0.00026   0.00735   0.00709  -0.99573
   D50        1.04138   0.00005  -0.00037   0.00801   0.00769   1.04906
   D51       -1.05387  -0.00004  -0.00827   0.00826   0.00018  -1.05369
   D52        1.05017  -0.00006  -0.00846   0.00719  -0.00122   1.04895
   D53        3.12961  -0.00004  -0.00861   0.00725  -0.00118   3.12842
   D54        3.11084  -0.00008  -0.00746   0.00659  -0.00076   3.11008
   D55       -1.06831  -0.00010  -0.00765   0.00552  -0.00216  -1.07047
   D56        1.01113  -0.00007  -0.00779   0.00559  -0.00212   1.00901
   D57        1.09053  -0.00001  -0.00752   0.00690  -0.00056   1.08998
   D58       -3.08861  -0.00002  -0.00771   0.00583  -0.00195  -3.09057
   D59       -1.00918   0.00000  -0.00785   0.00589  -0.00192  -1.01109
   D60       -1.10572  -0.00007   0.00427   0.01078   0.01519  -1.09053
   D61        2.01357  -0.00018   0.00049   0.01076   0.01116   2.02473
   D62        3.04707  -0.00006   0.00416   0.01056   0.01494   3.06200
   D63       -0.11682  -0.00018   0.00038   0.01053   0.01091  -0.10591
   D64        1.00329  -0.00004   0.00590   0.01165   0.01763   1.02092
   D65       -2.16060  -0.00015   0.00212   0.01162   0.01360  -2.14700
   D66       -3.06249   0.00005  -0.00108   0.00579   0.00488  -3.05761
   D67        0.10120   0.00016   0.00263   0.00576   0.00884   0.11004
   D68        2.93253  -0.00053   0.00057  -0.00721  -0.00600   2.92653
   D69       -0.23332  -0.00063  -0.00348  -0.00718  -0.01034  -0.24367
   D70       -1.05357   0.00002  -0.03654  -0.06109  -0.09538  -1.14895
   D71        0.73025   0.00022   0.01204   0.01836   0.03116   0.76141
   D72       -1.05614   0.00011  -0.00002   0.00543   0.00540  -1.05074
   D73        1.05561   0.00004  -0.00058   0.00335   0.00278   1.05838
   D74        3.08857   0.00006  -0.00066   0.00299   0.00233   3.09090
   D75        3.13899   0.00004  -0.00013   0.00427   0.00413  -3.14006
   D76       -1.03244  -0.00003  -0.00068   0.00219   0.00151  -1.03094
   D77        1.00052   0.00000  -0.00077   0.00182   0.00106   1.00158
   D78        1.04623   0.00003  -0.00004   0.00457   0.00452   1.05075
   D79       -3.12520  -0.00004  -0.00059   0.00249   0.00190  -3.12331
   D80       -1.09224  -0.00002  -0.00068   0.00212   0.00145  -1.09079
   D81        1.45390   0.00030   0.01999   0.04510   0.06511   1.51902
   D82       -1.60196   0.00032   0.02060   0.04423   0.06489  -1.53707
   D83       -0.66269   0.00018   0.01991   0.04578   0.06569  -0.59700
   D84        2.56464   0.00021   0.02051   0.04491   0.06546   2.63010
   D85       -2.69566   0.00030   0.02079   0.04741   0.06820  -2.62746
   D86        0.53166   0.00033   0.02140   0.04655   0.06797   0.59963
   D87       -3.05838   0.00013  -0.00024  -0.00067  -0.00080  -3.05918
   D88        0.14708   0.00016   0.00000   0.00343   0.00344   0.15052
   D89        0.00891   0.00012  -0.00077   0.00011  -0.00061   0.00831
   D90       -3.06881   0.00015  -0.00053   0.00421   0.00364  -3.06518
   D91        3.07471  -0.00020  -0.00055   0.00106   0.00045   3.07516
   D92       -0.10294  -0.00001  -0.00008   0.00235   0.00225  -0.10069
   D93       -0.00073  -0.00016  -0.00011   0.00041   0.00026  -0.00048
   D94        3.10480   0.00003   0.00036   0.00170   0.00205   3.10686
   D95       -0.01397  -0.00004   0.00138  -0.00059   0.00074  -0.01323
   D96        3.09735  -0.00003   0.00299   0.00201   0.00480   3.10215
   D97        3.06912  -0.00007   0.00116  -0.00433  -0.00311   3.06601
   D98       -0.10274  -0.00005   0.00277  -0.00173   0.00095  -0.10180
   D99       -0.00810   0.00015   0.00099  -0.00081   0.00020  -0.00790
   D100       3.10800   0.00012   0.00140   0.00206   0.00349   3.11148
   D101      -3.11343  -0.00005   0.00052  -0.00212  -0.00162  -3.11505
   D102       0.00267  -0.00007   0.00092   0.00075   0.00166   0.00433
   D103       0.01338  -0.00006  -0.00144   0.00085  -0.00057   0.01281
   D104      -3.09389  -0.00010  -0.00314  -0.00222  -0.00534  -3.09923
   D105      -3.10212  -0.00004  -0.00186  -0.00208  -0.00393  -3.10605
   D106       0.07379  -0.00008  -0.00355  -0.00515  -0.00870   0.06510
   D107      -1.06914   0.00003  -0.00008  -0.00459  -0.00488  -1.07403
   D108      -2.92846  -0.00016  -0.00175  -0.00498  -0.00648  -2.93494
   D109       0.89704   0.00007   0.00132  -0.00032   0.00131   0.89834
   D110       2.03384   0.00007   0.00189  -0.00120   0.00039   2.03423
   D111       0.17452  -0.00012   0.00022  -0.00159  -0.00120   0.17331
   D112      -2.28317   0.00011   0.00329   0.00307   0.00658  -2.27659
   D113      -1.06997   0.00003   0.00709  -0.00066   0.00642  -1.06355
   D114       3.08683   0.00000   0.00566  -0.00194   0.00379   3.09062
   D115       1.05802   0.00003   0.00586  -0.00173   0.00407   1.06208
   D116       1.04691   0.00009   0.00649   0.00036   0.00683   1.05374
   D117      -1.07948   0.00007   0.00506  -0.00093   0.00420  -1.07527
   D118      -3.10829   0.00010   0.00526  -0.00072   0.00448  -3.10381
   D119       3.13280  -0.00001   0.00661  -0.00025   0.00634   3.13914
   D120       1.00642  -0.00004   0.00518  -0.00154   0.00371   1.01013
   D121      -1.02240  -0.00001   0.00537  -0.00133   0.00399  -1.01841
   D122       0.13610  -0.00006   0.01307   0.01056   0.02369   0.15979
   D123      -3.00440  -0.00008   0.00748   0.00941   0.01694  -2.98747
   D124       2.26074  -0.00008   0.01470   0.01145   0.02609   2.28683
   D125      -0.87976  -0.00010   0.00911   0.01030   0.01934  -0.86042
   D126      -1.98836  -0.00005   0.01406   0.01185   0.02601  -1.96235
   D127       1.15432  -0.00006   0.00847   0.01070   0.01926   1.17358
   D128      -3.13562  -0.00002  -0.00272  -0.00139  -0.00396  -3.13958
   D129       0.00929   0.00011  -0.00309  -0.00261  -0.00557   0.00372
   D130       0.00504   0.00000   0.00201  -0.00041   0.00181   0.00685
   D131      -3.13324   0.00012   0.00165  -0.00163   0.00019  -3.13304
   D132       3.14008  -0.00015   0.00132   0.00199   0.00320  -3.13990
   D133       0.00598  -0.00008   0.00371   0.00147   0.00517   0.01115
   D134      -0.00066  -0.00016  -0.00304   0.00110  -0.00206  -0.00272
   D135      -3.13477  -0.00009  -0.00066   0.00058  -0.00009  -3.13485
   D136      -0.00765   0.00016  -0.00026  -0.00044  -0.00091  -0.00856
   D137       3.03793  -0.00001   0.00776   0.00454   0.01277   3.05069
   D138       3.13089   0.00005   0.00007   0.00068   0.00058   3.13147
   D139      -0.10672  -0.00013   0.00809   0.00566   0.01425  -0.09247
   D140      -0.00417   0.00027   0.00302  -0.00144   0.00160  -0.00257
   D141      -3.13916   0.00008   0.00145   0.00239   0.00401  -3.13515
   D142       3.12996   0.00020   0.00064  -0.00092  -0.00037   3.12959
   D143      -0.00503   0.00001  -0.00094   0.00291   0.00205  -0.00298
   D144       0.00712  -0.00026  -0.00169   0.00114  -0.00043   0.00669
   D145      -3.01160  -0.00018  -0.01314  -0.00575  -0.01843  -3.03003
   D146      -3.14122  -0.00007  -0.00008  -0.00277  -0.00290   3.13907
   D147       0.12325   0.00001  -0.01152  -0.00966  -0.02090   0.10235
   D148      -0.99874  -0.00020  -0.00108  -0.00309  -0.00370  -1.00244
   D149       0.92022   0.00020   0.00023  -0.00040  -0.00018   0.92004
   D150       3.09249   0.00000  -0.00559  -0.00597  -0.01129   3.08120
   D151       2.01018  -0.00028   0.01131   0.00421   0.01563   2.02582
   D152      -2.35404   0.00011   0.01262   0.00690   0.01915  -2.33489
   D153      -0.18177  -0.00009   0.00680   0.00133   0.00805  -0.17373
   D154      -1.27778   0.00004  -0.01498  -0.01935  -0.03424  -1.31201
   D155       1.27066   0.00004  -0.00024  -0.00165  -0.00199   1.26867
   D156       3.02915  -0.00023  -0.01625  -0.02298  -0.03910   2.99005
   D157      -0.70560  -0.00023  -0.00152  -0.00527  -0.00686  -0.71246
   D158       0.89216  -0.00015  -0.01019  -0.01792  -0.02818   0.86398
   D159      -2.84259  -0.00015   0.00454  -0.00021   0.00407  -2.83853
   D160       2.01064   0.00016   0.00373   0.00851   0.01411   2.02476
   D161      -0.56532   0.00043  -0.00894  -0.00707  -0.01455  -0.57988
   D162      -0.88639   0.00032   0.04158   0.07164   0.11439  -0.77200
   D163       1.77621   0.00003   0.05234   0.08413   0.13769   1.91391
         Item               Value     Threshold  Converged?
 Maximum Force            0.001808     0.000450     NO 
 RMS     Force            0.000266     0.000300     YES
 Maximum Displacement     0.264387     0.001800     NO 
 RMS     Displacement     0.057282     0.001200     NO 
 Predicted change in Energy=-1.047621D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.168921   -2.849408    2.975438
      2          6           0       -2.527552   -3.566869    1.758959
      3          6           0       -1.286074   -2.874041    1.278171
      4          6           0       -1.027915   -2.141799    0.131825
      5          7           0       -0.108922   -2.789993    2.039941
      6          6           0        0.805091   -2.029582    1.360487
      7          7           0        0.273859   -1.610983    0.199922
      8          6           0       -4.599241    0.060669    0.978320
      9          6           0       -4.994541    0.924692   -0.239707
     10          6           0       -4.963688    0.147045   -1.581131
     11          6           0       -3.585522   -0.405490   -1.908771
     12          8           0       -2.637553    0.550662   -2.074559
     13          8           0       -3.330946   -1.634602   -1.991262
     14          6           0       -1.702699    3.987743    2.755383
     15          6           0       -1.558465    4.292335    1.239716
     16          6           0       -0.552978    3.395683    0.574388
     17          6           0       -0.671528    2.139274    0.004620
     18          7           0        0.816657    3.696639    0.506292
     19          6           0        1.473977    2.649442   -0.083242
     20          7           0        0.596463    1.680770   -0.391047
     21          6           0        5.496152   -0.069185    2.414852
     22          6           0        6.042812   -0.300178    0.988376
     23          6           0        4.940636   -0.387340   -0.032424
     24          6           0        3.585107   -0.134078    0.070334
     25          7           0        5.129378   -0.767209   -1.371110
     26          6           0        3.920979   -0.737938   -2.020528
     27          7           0        2.957461   -0.361024   -1.168540
     28         30           0        0.874316   -0.208454   -1.235351
     29          1           0       -4.092758   -3.360476    3.270552
     30          1           0       -3.416168   -1.811287    2.733919
     31          1           0       -2.500635   -2.849073    3.847638
     32          1           0       -3.240350   -3.592254    0.928349
     33          1           0       -2.308208   -4.613002    2.017411
     34          1           0       -1.676765   -1.984951   -0.719406
     35          1           0        0.037574   -3.225283    2.942040
     36          1           0        1.799673   -1.822662    1.719143
     37          1           0       -3.568616   -0.307470    0.885899
     38          1           0       -5.260077   -0.811373    1.070146
     39          1           0       -4.672224    0.639998    1.908639
     40          1           0       -6.010706    1.316026   -0.093965
     41          1           0       -4.326532    1.793023   -0.319414
     42          1           0       -5.661035   -0.697080   -1.550502
     43          1           0       -5.267271    0.817560   -2.395563
     44          1           0       -2.032984    2.954559    2.914260
     45          1           0       -2.443304    4.656867    3.209176
     46          1           0       -0.751546    4.127360    3.284630
     47          1           0       -2.528322    4.161358    0.747086
     48          1           0       -1.277521    5.345386    1.099538
     49          1           0       -1.566039    1.570871   -0.196476
     50          1           0        1.241236    4.562567    0.814689
     51          1           0        2.532901    2.633507   -0.281962
     52          1           0        4.937156    0.872631    2.482147
     53          1           0        4.837567   -0.889502    2.725719
     54          1           0        6.323006   -0.013457    3.130534
     55          1           0        6.639921   -1.223274    0.968998
     56          1           0        6.727869    0.518897    0.724307
     57          1           0        3.029431    0.191036    0.933886
     58          1           0        6.013677   -1.029879   -1.790324
     59          1           0        3.784036   -0.992223   -3.059551
     60          8           0       -0.382846   -0.340393   -2.666141
     61          1           0       -0.459560   -1.029912   -3.347447
     62          1           0       -1.670188    0.196542   -2.386504
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1721036      0.0963929      0.0850654
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3029.8091290073 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20105 LenP2D=   75817.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.005609   -0.000533   -0.001173 Ang=   0.66 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46682403     A.U. after   10 cycles
            NFock= 10  Conv=0.78D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20105 LenP2D=   75817.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000008016   -0.000245664   -0.000484368
      3        6           0.000251198    0.000011734    0.000478512
      4        6           0.000028496   -0.000353190   -0.000003024
      5        7           0.000066059   -0.000313478   -0.000254063
      6        6           0.000075220    0.000611925    0.000283609
      7        7          -0.000122949    0.000167904   -0.000483470
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000120148    0.000285921    0.000442186
     10        6           0.000102786   -0.000722538   -0.000818346
     11        6          -0.000419879    0.000827681   -0.000030647
     12        8          -0.000375612    0.001592909    0.000697060
     13        8           0.000276675   -0.000206731    0.000329001
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000022156   -0.000244377    0.000013540
     16        6           0.000256883    0.000386094    0.000300738
     17        6           0.000068142   -0.000039849   -0.000464340
     18        7          -0.000298227   -0.000013995   -0.000123332
     19        6           0.000363645   -0.000125602    0.000130839
     20        7          -0.000532319   -0.000145239    0.000091865
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000064337    0.000149592   -0.000124772
     23        6           0.000753818    0.000146842   -0.000537782
     24        6          -0.000604441   -0.000787754   -0.000188306
     25        7          -0.000001586    0.000138982    0.000221335
     26        6          -0.000573215   -0.000800745   -0.000237665
     27        7           0.000521454    0.000951361    0.000544972
     28       30          -0.000108209    0.000077998    0.000615096
     29        1          -0.000019665    0.000000559    0.000000561
     30        1           0.000080312   -0.000091607   -0.000086585
     31        1           0.000017628    0.000026590   -0.000074213
     32        1          -0.000019343    0.000050819   -0.000060114
     33        1          -0.000185219    0.000114591    0.000141064
     34        1          -0.000062586   -0.000034637   -0.000049453
     35        1           0.000125730   -0.000163274   -0.000100855
     36        1          -0.000013033   -0.000054919   -0.000035992
     37        1          -0.000000588    0.000105298   -0.000130906
     38        1           0.000015539    0.000006170   -0.000045255
     39        1          -0.000103299   -0.000084081   -0.000010953
     40        1           0.000029530   -0.000026920   -0.000157600
     41        1           0.000069027   -0.000075488   -0.000032660
     42        1           0.000080823    0.000095359    0.000053134
     43        1           0.000086104    0.000180073    0.000187121
     44        1           0.000058732    0.000001105   -0.000058677
     45        1           0.000054912   -0.000029196   -0.000018612
     46        1           0.000046772    0.000009852    0.000116250
     47        1           0.000006161   -0.000147448    0.000028137
     48        1          -0.000117490    0.000020759   -0.000129055
     49        1          -0.000134789    0.000060015   -0.000118494
     50        1           0.000066898   -0.000035840    0.000048106
     51        1           0.000001226    0.000012437   -0.000001227
     52        1           0.000084163   -0.000071288   -0.000095329
     53        1           0.000131234   -0.000030496    0.000027699
     54        1           0.000071155   -0.000066877   -0.000002626
     55        1          -0.000146395   -0.000081103    0.000132815
     56        1           0.000115624   -0.000142954   -0.000004974
     57        1           0.000103010    0.000162921    0.000027520
     58        1           0.000028197    0.000198278   -0.000051669
     59        1           0.000078737    0.000026207    0.000000672
     60        8          -0.001604486    0.001642188    0.000505113
     61        1           0.000724302   -0.000280092   -0.000640441
     62        1           0.001149267   -0.003188182   -0.000667641
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003188182 RMS     0.000418666

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001347397 RMS     0.000183060
 Search for a local minimum.
 Step number  23 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23
 DE= -1.98D-04 DEPred=-1.05D-04 R= 1.89D+00
 TightC=F SS=  1.41D+00  RLast= 3.36D-01 DXNew= 2.8275D+00 1.0080D+00
 Trust test= 1.89D+00 RLast= 3.36D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  0
     Eigenvalues ---    0.00075   0.00153   0.00191   0.00194   0.00229
     Eigenvalues ---    0.00243   0.00251   0.00443   0.00498   0.00717
     Eigenvalues ---    0.00864   0.01033   0.01091   0.01189   0.01413
     Eigenvalues ---    0.01452   0.01474   0.01601   0.01781   0.01789
     Eigenvalues ---    0.01849   0.01893   0.01910   0.01926   0.01956
     Eigenvalues ---    0.01987   0.02094   0.02158   0.02261   0.02287
     Eigenvalues ---    0.02304   0.02410   0.02656   0.02975   0.03391
     Eigenvalues ---    0.03686   0.03876   0.03900   0.04101   0.04141
     Eigenvalues ---    0.04378   0.04476   0.04729   0.04909   0.05245
     Eigenvalues ---    0.05326   0.05343   0.05355   0.05395   0.05409
     Eigenvalues ---    0.05440   0.05442   0.05460   0.05521   0.05526
     Eigenvalues ---    0.05537   0.06483   0.08031   0.08438   0.09215
     Eigenvalues ---    0.09341   0.09378   0.09428   0.10589   0.10800
     Eigenvalues ---    0.11313   0.12239   0.12347   0.12602   0.12855
     Eigenvalues ---    0.12898   0.13191   0.14146   0.15033   0.15318
     Eigenvalues ---    0.15576   0.15915   0.15933   0.15975   0.15984
     Eigenvalues ---    0.15985   0.15991   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16004   0.16012
     Eigenvalues ---    0.16024   0.16038   0.16046   0.16083   0.16166
     Eigenvalues ---    0.16332   0.16791   0.17293   0.19923   0.20367
     Eigenvalues ---    0.21804   0.21880   0.22085   0.22407   0.22757
     Eigenvalues ---    0.22826   0.23025   0.23058   0.23541   0.23622
     Eigenvalues ---    0.24124   0.24387   0.24693   0.24905   0.25847
     Eigenvalues ---    0.26550   0.27035   0.27432   0.27658   0.27968
     Eigenvalues ---    0.29529   0.30883   0.31838   0.32024   0.32915
     Eigenvalues ---    0.33792   0.33840   0.33916   0.33921   0.33941
     Eigenvalues ---    0.33993   0.34007   0.34032   0.34054   0.34103
     Eigenvalues ---    0.34133   0.34192   0.34224   0.34231   0.34273
     Eigenvalues ---    0.34295   0.34317   0.34343   0.34367   0.34379
     Eigenvalues ---    0.34420   0.35121   0.35647   0.36137   0.36211
     Eigenvalues ---    0.36352   0.36406   0.36483   0.39189   0.39563
     Eigenvalues ---    0.39868   0.42893   0.42928   0.43142   0.45221
     Eigenvalues ---    0.45475   0.45510   0.45574   0.45609   0.45666
     Eigenvalues ---    0.46542   0.49870   0.50107   0.50232   0.54164
     Eigenvalues ---    0.54492   0.55375   0.58007   0.702401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-3.75244130D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.80405   -0.01887   -1.25527    0.28119    0.18890
 Iteration  1 RMS(Cart)=  0.08644189 RMS(Int)=  0.00179190
 Iteration  2 RMS(Cart)=  0.00284107 RMS(Int)=  0.00017453
 Iteration  3 RMS(Cart)=  0.00000168 RMS(Int)=  0.00017452
 New curvilinear step failed, DQL= 5.50D-05 SP=-1.74D-05.
 ITry= 1 IFail=1 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08356044 RMS(Int)=  0.00167042
 Iteration  2 RMS(Cart)=  0.00267822 RMS(Int)=  0.00016601
 Iteration  3 RMS(Cart)=  0.00000065 RMS(Int)=  0.00016601
 ITry= 2 IFail=0 DXMaxC= 4.02D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00021   0.00003   0.00000   0.00000  -5.73881
    Y1       -5.51551  -0.00026   0.00002   0.00000   0.00000  -5.51551
    Z1        5.47390  -0.00041  -0.00004   0.00000   0.00000   5.47390
    X8       -8.67310   0.00001  -0.00006   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00010   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00024   0.00005   0.00000   0.00000   1.84606
   X14       -3.41501  -0.00006   0.00001   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00014  -0.00001   0.00000   0.00000   7.49807
   Z14        5.29475   0.00005  -0.00003   0.00000   0.00000   5.29475
   X21       10.43327   0.00042   0.00002   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00025  -0.00001   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00030   0.00003   0.00000   0.00000   4.33661
    R1        2.93116   0.00034   0.00151   0.00169   0.00352   2.93468
    R2        2.07161   0.00002  -0.00047   0.00031  -0.00049   2.07112
    R3        2.06764  -0.00009  -0.00062  -0.00026  -0.00092   2.06672
    R4        2.07641  -0.00005  -0.00013  -0.00028  -0.00029   2.07612
    R5        2.83612   0.00017  -0.00058   0.00060   0.00022   2.83634
    R6        2.06892   0.00006   0.00012   0.00021   0.00032   2.06924
    R7        2.07810  -0.00012  -0.00034  -0.00045  -0.00074   2.07736
    R8        2.61639   0.00002  -0.00032   0.00063   0.00022   2.61661
    R9        2.65441   0.00002   0.00046  -0.00015   0.00048   2.65488
   R10        2.65976   0.00008  -0.00046   0.00062   0.00014   2.65990
   R11        2.04423   0.00007   0.00047   0.00023   0.00067   2.04490
   R12        2.58782   0.00018   0.00025   0.00001   0.00047   2.58829
   R13        1.91294   0.00000   0.00011   0.00008   0.00018   1.91312
   R14        2.53839   0.00010   0.00026   0.00026   0.00049   2.53888
   R15        2.03586  -0.00004   0.00006  -0.00006   0.00001   2.03587
   R16        3.95835  -0.00020  -0.00823  -0.00216  -0.01006   3.94829
   R17        2.91924   0.00005   0.00099  -0.00050   0.00047   2.91971
   R18        2.07548  -0.00002  -0.00105   0.00051  -0.00081   2.07467
   R19        2.07491  -0.00002   0.00040  -0.00038   0.00019   2.07510
   R20        2.07564  -0.00004   0.00018  -0.00032   0.00004   2.07568
   R21        2.93066   0.00032   0.00007   0.00093   0.00082   2.93148
   R22        2.07610  -0.00006  -0.00018  -0.00016  -0.00032   2.07578
   R23        2.07576  -0.00002   0.00000  -0.00018  -0.00016   2.07560
   R24        2.87337  -0.00053  -0.00058  -0.00167  -0.00225   2.87112
   R25        2.06990  -0.00012  -0.00037  -0.00033  -0.00067   2.06923
   R26        2.07444  -0.00005   0.00082  -0.00046   0.00041   2.07485
   R27        2.56360  -0.00023  -0.00221  -0.00032  -0.00267   2.56092
   R28        2.37710   0.00034  -0.00141   0.00171   0.00007   2.37717
   R29        2.03399   0.00090   0.00456   0.00466   0.00856   2.04255
   R30        6.10874  -0.00006   0.02507   0.03133   0.05333   6.16207
   R31        2.93415  -0.00005   0.00036  -0.00028   0.00032   2.93447
   R32        2.07164  -0.00002  -0.00011   0.00003  -0.00026   2.07138
   R33        2.07195  -0.00006  -0.00025  -0.00013  -0.00026   2.07169
   R34        2.07378   0.00010   0.00029   0.00051   0.00071   2.07450
   R35        2.83940  -0.00025  -0.00111  -0.00077  -0.00193   2.83748
   R36        2.07049   0.00000  -0.00019  -0.00008  -0.00025   2.07024
   R37        2.07655   0.00001   0.00038   0.00009   0.00047   2.07701
   R38        2.61661   0.00013  -0.00053   0.00007  -0.00062   2.61599
   R39        2.65310  -0.00015   0.00034   0.00008   0.00043   2.65353
   R40        2.65544  -0.00023  -0.00050  -0.00022  -0.00081   2.65462
   R41        2.03852   0.00010  -0.00039   0.00032  -0.00010   2.03842
   R42        2.58847   0.00005  -0.00007   0.00015   0.00008   2.58855
   R43        1.91340   0.00001  -0.00003   0.00002  -0.00001   1.91338
   R44        2.53752   0.00014   0.00029   0.00032   0.00057   2.53809
   R45        2.03623   0.00000  -0.00016  -0.00002  -0.00017   2.03606
   R46        3.94551  -0.00022   0.00156   0.00023   0.00162   3.94712
   R47        2.91963   0.00027   0.00055   0.00057   0.00090   2.92053
   R48        2.07356  -0.00011  -0.00025  -0.00012  -0.00045   2.07311
   R49        2.07293  -0.00004  -0.00023  -0.00016  -0.00018   2.07275
   R50        2.06922   0.00005   0.00024   0.00006   0.00028   2.06951
   R51        2.84366  -0.00001   0.00026  -0.00038  -0.00006   2.84360
   R52        2.07786  -0.00002  -0.00002  -0.00006  -0.00007   2.07779
   R53        2.07863  -0.00004   0.00012  -0.00014   0.00000   2.07863
   R54        2.61313   0.00030   0.00047   0.00021   0.00078   2.61391
   R55        2.65371  -0.00014   0.00074  -0.00051   0.00028   2.65398
   R56        2.65925  -0.00047  -0.00070  -0.00109  -0.00163   2.65762
   R57        2.03547   0.00001   0.00005   0.00001   0.00006   2.03553
   R58        2.59301   0.00024   0.00048   0.00049   0.00087   2.59388
   R59        1.91481   0.00000   0.00000   0.00004   0.00003   1.91484
   R60        2.53274   0.00005   0.00026  -0.00003   0.00021   2.53295
   R61        2.03791  -0.00002   0.00001  -0.00004  -0.00002   2.03789
   R62        3.94914   0.00008   0.00240   0.00050   0.00293   3.95206
   R63        3.60785  -0.00004   0.00065   0.00060   0.00116   3.60901
   R64        1.83751   0.00043  -0.00092   0.00186   0.00073   1.83824
   R65        2.68829  -0.00135  -0.00778  -0.00247  -0.01016   2.67813
    A1        1.92192   0.00006   0.00072   0.00009   0.00079   1.92271
    A2        1.93819  -0.00018  -0.00220  -0.00141  -0.00360   1.93459
    A3        1.95109  -0.00003  -0.00060  -0.00081  -0.00156   1.94953
    A4        1.88737   0.00006   0.00080   0.00056   0.00155   1.88892
    A5        1.87444   0.00003   0.00213   0.00139   0.00352   1.87796
    A6        1.88848   0.00007  -0.00067   0.00032  -0.00040   1.88807
    A7        1.96033  -0.00033  -0.00451  -0.00237  -0.00619   1.95414
    A8        1.91401   0.00006  -0.00180   0.00033  -0.00174   1.91227
    A9        1.91578  -0.00003   0.00199  -0.00161   0.00048   1.91626
   A10        1.88202   0.00005   0.00030   0.00084   0.00091   1.88293
   A11        1.92778   0.00028   0.00341   0.00170   0.00481   1.93259
   A12        1.86096  -0.00001   0.00082   0.00135   0.00208   1.86304
   A13        2.29645  -0.00054  -0.00262  -0.00167  -0.00449   2.29197
   A14        2.14971   0.00056   0.00160   0.00119   0.00282   2.15253
   A15        1.83497  -0.00002   0.00004   0.00007  -0.00009   1.83488
   A16        1.90906   0.00008   0.00008  -0.00039  -0.00005   1.90902
   A17        2.23491  -0.00008   0.00059  -0.00023   0.00033   2.23525
   A18        2.13904   0.00001  -0.00084   0.00061  -0.00035   2.13869
   A19        1.90022   0.00001  -0.00016   0.00028   0.00020   1.90041
   A20        2.18810   0.00004   0.00020   0.00013   0.00028   2.18838
   A21        2.19486  -0.00005  -0.00006  -0.00044  -0.00050   2.19436
   A22        1.91533  -0.00001  -0.00025  -0.00014  -0.00043   1.91491
   A23        2.16235   0.00000   0.00101   0.00008   0.00111   2.16346
   A24        2.20543   0.00001  -0.00080   0.00001  -0.00077   2.20466
   A25        1.86508  -0.00006   0.00025   0.00013   0.00031   1.86538
   A26        2.07659   0.00035  -0.00134   0.00006  -0.00178   2.07481
   A27        2.32856  -0.00029  -0.00023   0.00033   0.00057   2.32913
   A28        1.94041  -0.00024  -0.00263  -0.00108  -0.00344   1.93696
   A29        1.93493  -0.00002  -0.00025  -0.00061  -0.00084   1.93410
   A30        1.93459   0.00009   0.00223   0.00059   0.00272   1.93731
   A31        1.88136   0.00010   0.00060   0.00004   0.00069   1.88205
   A32        1.88643   0.00010   0.00031   0.00078   0.00107   1.88750
   A33        1.88396  -0.00003  -0.00023   0.00032  -0.00012   1.88384
   A34        1.97844  -0.00011  -0.00146  -0.00166  -0.00317   1.97527
   A35        1.90849   0.00011   0.00159   0.00114   0.00282   1.91131
   A36        1.92169   0.00004   0.00019  -0.00008   0.00006   1.92175
   A37        1.88784  -0.00011   0.00037  -0.00094  -0.00042   1.88742
   A38        1.89814   0.00006  -0.00025   0.00034   0.00011   1.89824
   A39        1.86559   0.00001  -0.00038   0.00136   0.00081   1.86640
   A40        1.96777  -0.00008   0.00294  -0.00411  -0.00124   1.96652
   A41        1.92792  -0.00010   0.00208  -0.00097   0.00137   1.92929
   A42        1.90704  -0.00004  -0.00071  -0.00074  -0.00128   1.90576
   A43        1.87866   0.00010  -0.00225   0.00164  -0.00068   1.87798
   A44        1.88889   0.00005  -0.00146   0.00217   0.00070   1.88958
   A45        1.89167   0.00008  -0.00080   0.00234   0.00124   1.89292
   A46        1.98622   0.00018   0.00435  -0.00247   0.00204   1.98826
   A47        2.15631  -0.00010  -0.00033  -0.00011  -0.00037   2.15594
   A48        2.14034  -0.00008  -0.00408   0.00260  -0.00173   2.13861
   A49        2.01702  -0.00029   0.00142  -0.00291  -0.00137   2.01566
   A50        1.59530   0.00012  -0.00153  -0.00512  -0.00608   1.58922
   A51        1.93300  -0.00010   0.00048  -0.00082  -0.00023   1.93277
   A52        1.92521   0.00001   0.00063  -0.00039   0.00015   1.92536
   A53        1.94476   0.00012  -0.00029   0.00201   0.00146   1.94621
   A54        1.88775   0.00005   0.00071   0.00030   0.00103   1.88877
   A55        1.88719  -0.00002  -0.00083  -0.00024  -0.00089   1.88630
   A56        1.88410  -0.00006  -0.00073  -0.00089  -0.00156   1.88254
   A57        1.95772  -0.00014   0.00037   0.00028   0.00022   1.95794
   A58        1.91052   0.00013   0.00085   0.00003   0.00092   1.91144
   A59        1.91375   0.00000   0.00097   0.00052   0.00163   1.91538
   A60        1.89856  -0.00005  -0.00287  -0.00255  -0.00505   1.89350
   A61        1.92229   0.00010   0.00155   0.00133   0.00285   1.92514
   A62        1.85825  -0.00003  -0.00097   0.00036  -0.00069   1.85757
   A63        2.30016  -0.00032  -0.00021  -0.00108  -0.00133   2.29883
   A64        2.14883   0.00025   0.00007   0.00083   0.00092   2.14976
   A65        1.83182   0.00007   0.00010   0.00016   0.00029   1.83211
   A66        1.91206  -0.00007   0.00027   0.00000   0.00026   1.91232
   A67        2.24698  -0.00004   0.00005  -0.00095  -0.00079   2.24619
   A68        2.12214   0.00011  -0.00056   0.00089   0.00024   2.12238
   A69        1.90196  -0.00001  -0.00035  -0.00020  -0.00057   1.90139
   A70        2.18661   0.00006   0.00056   0.00053   0.00106   2.18767
   A71        2.19406  -0.00005  -0.00010  -0.00031  -0.00036   2.19370
   A72        1.91406  -0.00009   0.00013   0.00002   0.00009   1.91415
   A73        2.16793   0.00003  -0.00018  -0.00007  -0.00022   2.16771
   A74        2.20096   0.00006   0.00007   0.00015   0.00023   2.20119
   A75        1.86477   0.00009  -0.00016  -0.00003  -0.00012   1.86465
   A76        2.12845   0.00021   0.00501   0.00306   0.00753   2.13598
   A77        2.28959  -0.00030  -0.00478  -0.00296  -0.00726   2.28233
   A78        1.94465  -0.00009  -0.00072  -0.00018  -0.00078   1.94387
   A79        1.94150   0.00002  -0.00023   0.00034   0.00003   1.94154
   A80        1.92185  -0.00008  -0.00075  -0.00070  -0.00133   1.92052
   A81        1.89508   0.00009   0.00121   0.00066   0.00175   1.89683
   A82        1.87646   0.00009   0.00071   0.00030   0.00105   1.87750
   A83        1.88199  -0.00002  -0.00015  -0.00042  -0.00065   1.88134
   A84        1.95609  -0.00005   0.00058  -0.00146  -0.00060   1.95548
   A85        1.91127  -0.00002   0.00038  -0.00039   0.00012   1.91139
   A86        1.90783  -0.00001  -0.00162   0.00049  -0.00135   1.90648
   A87        1.91470   0.00001   0.00138  -0.00003   0.00131   1.91601
   A88        1.91393   0.00008  -0.00059   0.00102   0.00029   1.91422
   A89        1.85740   0.00000  -0.00017   0.00048   0.00027   1.85767
   A90        2.28759  -0.00048  -0.00084  -0.00214  -0.00259   2.28500
   A91        2.16990   0.00051   0.00113   0.00217   0.00291   2.17281
   A92        1.82568  -0.00004  -0.00034  -0.00001  -0.00033   1.82535
   A93        1.92012   0.00003   0.00017   0.00015   0.00020   1.92032
   A94        2.24027  -0.00012  -0.00011  -0.00089  -0.00086   2.23941
   A95        2.12280   0.00009  -0.00007   0.00073   0.00064   2.12344
   A96        1.90397  -0.00002   0.00009  -0.00008   0.00004   1.90400
   A97        2.19176   0.00001  -0.00021   0.00003  -0.00020   2.19156
   A98        2.18742   0.00001   0.00010   0.00011   0.00018   2.18760
   A99        1.91585  -0.00011  -0.00041  -0.00026  -0.00063   1.91521
   A100       2.16856  -0.00002  -0.00002  -0.00019  -0.00019   2.16837
   A101       2.19874   0.00013   0.00040   0.00044   0.00081   2.19955
   A102       1.85912   0.00014   0.00049   0.00023   0.00076   1.85989
   A103       2.04989   0.00042   0.00256   0.00159   0.00459   2.05448
   A104       2.37003  -0.00057  -0.00263  -0.00039  -0.00309   2.36694
   A105       1.86568   0.00020   0.00897   0.00405   0.01199   1.87767
   A106       1.78745  -0.00008   0.00075   0.00029   0.00186   1.78930
   A107       1.85300   0.00009   0.00322   0.00107   0.00397   1.85697
   A108       1.75767   0.00019  -0.00218  -0.00151  -0.00377   1.75390
   A109       1.85246  -0.00015  -0.00518  -0.00093  -0.00562   1.84684
   A110       2.31216  -0.00017  -0.00259  -0.00153  -0.00428   2.30788
   A111       2.24727  -0.00019  -0.00327  -0.00609  -0.00828   2.23900
   A112       2.00698  -0.00051   0.00451   0.00578   0.01005   2.01703
   A113       1.91132   0.00065   0.00132   0.00173   0.00333   1.91465
   A114       1.47944  -0.00052  -0.01253  -0.01535  -0.02639   1.45305
   A115       3.03628   0.00071  -0.00390  -0.00494  -0.00863   3.02766
    D1        3.10141  -0.00009   0.00444   0.00146   0.00579   3.10719
    D2        1.00907   0.00003   0.00823   0.00171   0.00979   1.01885
    D3       -1.02992   0.00002   0.00713   0.00082   0.00800  -1.02191
    D4        1.01136  -0.00009   0.00438   0.00161   0.00565   1.01701
    D5       -1.08098   0.00003   0.00817   0.00186   0.00965  -1.07133
    D6       -3.11996   0.00002   0.00707   0.00097   0.00787  -3.11210
    D7       -1.09963  -0.00003   0.00720   0.00274   0.00973  -1.08990
    D8        3.09121   0.00008   0.01099   0.00299   0.01373   3.10494
    D9        1.05223   0.00008   0.00989   0.00210   0.01195   1.06418
   D10       -1.90929   0.00010   0.07258   0.03481   0.10403  -1.80526
   D11        1.15292   0.00007   0.05086   0.02691   0.07524   1.22815
   D12        0.20155  -0.00001   0.06772   0.03432   0.09866   0.30021
   D13       -3.01943  -0.00004   0.04601   0.02641   0.06986  -2.94956
   D14        2.22877   0.00016   0.07070   0.03734   0.10430   2.33308
   D15       -0.99220   0.00013   0.04899   0.02944   0.07551  -0.91669
   D16        3.06220  -0.00023  -0.02153  -0.00917  -0.02974   3.03247
   D17       -0.09904  -0.00006  -0.02411  -0.00996  -0.03297  -0.13201
   D18       -0.01057  -0.00023  -0.00277  -0.00238  -0.00497  -0.01554
   D19        3.11138  -0.00006  -0.00535  -0.00316  -0.00820   3.10317
   D20       -3.07729   0.00032   0.02115   0.00665   0.02723  -3.05006
   D21        0.06848   0.00019   0.01906   0.01299   0.03082   0.09930
   D22        0.00281   0.00027   0.00422   0.00044   0.00463   0.00744
   D23       -3.13461   0.00014   0.00214   0.00678   0.00822  -3.12639
   D24        0.01462   0.00010   0.00032   0.00349   0.00354   0.01816
   D25       -2.97732   0.00013   0.00797   0.00047   0.00854  -2.96878
   D26       -3.10862  -0.00005   0.00273   0.00423   0.00656  -3.10207
   D27        0.18263  -0.00003   0.01038   0.00122   0.01155   0.19418
   D28        0.00636  -0.00022  -0.00422   0.00176  -0.00259   0.00377
   D29       -3.12325  -0.00007  -0.00162   0.00615   0.00386  -3.11939
   D30       -3.13943  -0.00009  -0.00213  -0.00461  -0.00620   3.13756
   D31        0.01415   0.00006   0.00047  -0.00022   0.00025   0.01440
   D32       -0.01272   0.00007   0.00240  -0.00319  -0.00055  -0.01326
   D33        2.94833   0.00013  -0.00704   0.00041  -0.00688   2.94145
   D34        3.11652  -0.00008  -0.00027  -0.00770  -0.00717   3.10935
   D35       -0.20562  -0.00002  -0.00971  -0.00411  -0.01350  -0.21912
   D36        1.68685  -0.00008  -0.02427  -0.03035  -0.05154   1.63532
   D37       -2.75663   0.00016  -0.02359  -0.03063  -0.05118  -2.80781
   D38       -0.28515  -0.00005  -0.02378  -0.03157  -0.05234  -0.33749
   D39       -1.25701  -0.00010  -0.01410  -0.03430  -0.04480  -1.30182
   D40        0.58269   0.00014  -0.01342  -0.03458  -0.04445   0.53824
   D41        3.05417  -0.00006  -0.01361  -0.03553  -0.04561   3.00856
   D42        1.08097   0.00007   0.01302   0.01154   0.02336   1.10433
   D43       -3.09442  -0.00007   0.01365   0.01005   0.02271  -3.07172
   D44       -1.04963   0.00004   0.01424   0.01233   0.02540  -1.02423
   D45       -1.01156   0.00011   0.01417   0.01260   0.02531  -0.98625
   D46        1.09623  -0.00002   0.01481   0.01111   0.02466   1.12089
   D47        3.14103   0.00008   0.01539   0.01339   0.02735  -3.11481
   D48       -3.10352   0.00010   0.01316   0.01221   0.02423  -3.07929
   D49       -0.99573  -0.00003   0.01379   0.01072   0.02358  -0.97215
   D50        1.04906   0.00007   0.01438   0.01300   0.02627   1.07533
   D51       -1.05369  -0.00005   0.00620  -0.00031   0.00614  -1.04756
   D52        1.04895  -0.00005   0.00678  -0.00168   0.00539   1.05434
   D53        3.12842  -0.00003   0.00662   0.00014   0.00695   3.13537
   D54        3.11008  -0.00004   0.00487  -0.00002   0.00492   3.11500
   D55       -1.07047  -0.00004   0.00545  -0.00140   0.00417  -1.06630
   D56        1.00901  -0.00002   0.00529   0.00043   0.00573   1.01474
   D57        1.08998  -0.00003   0.00525  -0.00130   0.00413   1.09411
   D58       -3.09057  -0.00003   0.00584  -0.00267   0.00338  -3.08718
   D59       -1.01109  -0.00001   0.00567  -0.00085   0.00494  -1.00615
   D60       -1.09053  -0.00014   0.02515  -0.02479   0.00294  -1.08759
   D61        2.02473  -0.00017   0.02220  -0.02393   0.00064   2.02537
   D62        3.06200  -0.00004   0.02222  -0.02209   0.00248   3.06449
   D63       -0.10591  -0.00007   0.01927  -0.02123   0.00018  -0.10573
   D64        1.02092  -0.00021   0.02512  -0.02684   0.00102   1.02194
   D65       -2.14700  -0.00024   0.02217  -0.02599  -0.00128  -2.14828
   D66       -3.05761   0.00000   0.00573   0.00392   0.00886  -3.04875
   D67        0.11004   0.00003   0.00859   0.00312   0.01111   0.12115
   D68        2.92653  -0.00036  -0.00107  -0.00345  -0.00418   2.92235
   D69       -0.24367  -0.00039  -0.00415  -0.00260  -0.00661  -0.25028
   D70       -1.14895  -0.00008  -0.07108  -0.05046  -0.11679  -1.26574
   D71        0.76141  -0.00001   0.00911   0.01501   0.02255   0.78396
   D72       -1.05074   0.00005   0.01174  -0.00230   0.00964  -1.04110
   D73        1.05838  -0.00002   0.00894  -0.00532   0.00404   1.06242
   D74        3.09090   0.00002   0.00881  -0.00457   0.00468   3.09558
   D75       -3.14006   0.00005   0.01014  -0.00189   0.00842  -3.13165
   D76       -1.03094  -0.00002   0.00734  -0.00491   0.00281  -1.02813
   D77        1.00158   0.00002   0.00722  -0.00415   0.00345   1.00503
   D78        1.05075   0.00003   0.01083  -0.00182   0.00933   1.06008
   D79       -3.12331  -0.00003   0.00802  -0.00484   0.00373  -3.11958
   D80       -1.09079   0.00001   0.00790  -0.00408   0.00436  -1.08643
   D81        1.51902   0.00020   0.07243   0.05221   0.11926   1.63828
   D82       -1.53707   0.00020   0.07289   0.05393   0.12137  -1.41570
   D83       -0.59700   0.00017   0.07309   0.05373   0.12140  -0.47559
   D84        2.63010   0.00017   0.07355   0.05545   0.12351   2.75361
   D85       -2.62746   0.00017   0.07504   0.05402   0.12356  -2.50391
   D86        0.59963   0.00017   0.07550   0.05575   0.12566   0.72529
   D87       -3.05918   0.00011   0.00237   0.00197   0.00441  -3.05477
   D88        0.15052   0.00008   0.00650   0.00301   0.00924   0.15976
   D89        0.00831   0.00011   0.00199   0.00052   0.00263   0.01094
   D90       -3.06518   0.00009   0.00612   0.00155   0.00746  -3.05772
   D91        3.07516  -0.00014  -0.00283   0.00068  -0.00240   3.07276
   D92       -0.10069  -0.00002   0.00090   0.00115   0.00186  -0.09883
   D93       -0.00048  -0.00012  -0.00245   0.00208  -0.00070  -0.00117
   D94        3.10686   0.00001   0.00128   0.00255   0.00357   3.11042
   D95       -0.01323  -0.00007  -0.00081  -0.00294  -0.00363  -0.01686
   D96        3.10215  -0.00004   0.00269  -0.00049   0.00194   3.10409
   D97        3.06601  -0.00005  -0.00457  -0.00398  -0.00810   3.05791
   D98       -0.10180  -0.00002  -0.00107  -0.00153  -0.00253  -0.10433
   D99       -0.00790   0.00008   0.00206  -0.00404  -0.00157  -0.00947
   D100       3.11148   0.00005   0.00339   0.00064   0.00409   3.11557
   D101      -3.11505  -0.00005  -0.00170  -0.00454  -0.00589  -3.12093
   D102       0.00433  -0.00007  -0.00037   0.00014  -0.00022   0.00411
   D103       0.01281   0.00000  -0.00078   0.00425   0.00315   0.01596
   D104      -3.09923  -0.00006  -0.00491   0.00136  -0.00338  -3.10262
   D105      -3.10605   0.00002  -0.00213  -0.00054  -0.00264  -3.10869
   D106       0.06510  -0.00003  -0.00626  -0.00343  -0.00917   0.05592
   D107      -1.07403  -0.00014  -0.01396  -0.03367  -0.04374  -1.11776
   D108      -2.93494  -0.00019  -0.01656  -0.03459  -0.04778  -2.98272
   D109       0.89834  -0.00002  -0.00865  -0.03109  -0.03648   0.86187
   D110       2.03423  -0.00008  -0.00939  -0.03047  -0.03649   1.99774
   D111       0.17331  -0.00013  -0.01199  -0.03139  -0.04053   0.13278
   D112      -2.27659   0.00004  -0.00408  -0.02789  -0.02923  -2.30582
   D113      -1.06355  -0.00004   0.00378  -0.00171   0.00237  -1.06118
   D114       3.09062   0.00000   0.00137  -0.00042   0.00103   3.09165
   D115       1.06208   0.00002   0.00229  -0.00105   0.00140   1.06349
   D116       1.05374   0.00002   0.00467  -0.00075   0.00409   1.05783
   D117      -1.07527   0.00006   0.00226   0.00054   0.00274  -1.07253
   D118      -3.10381   0.00008   0.00318  -0.00009   0.00312  -3.10069
   D119       3.13914  -0.00005   0.00384  -0.00151   0.00243   3.14157
   D120       1.01013   0.00000   0.00143  -0.00022   0.00108   1.01121
   D121      -1.01841   0.00001   0.00235  -0.00085   0.00146  -1.01695
   D122       0.15979  -0.00015   0.01369  -0.02782  -0.01150   0.14829
   D123      -2.98747  -0.00010   0.00805  -0.02482  -0.01453  -3.00200
   D124       2.28683  -0.00020   0.01553  -0.02932  -0.01084   2.27600
   D125      -0.86042  -0.00016   0.00990  -0.02632  -0.01387  -0.87429
   D126      -1.96235  -0.00015   0.01578  -0.02818  -0.00958  -1.97193
   D127       1.17358  -0.00010   0.01014  -0.02517  -0.01262   1.16097
   D128      -3.13958  -0.00007  -0.00416  -0.00382  -0.00774   3.13587
   D129       0.00372   0.00011  -0.00472   0.00251  -0.00239   0.00133
   D130       0.00685  -0.00011   0.00068  -0.00640  -0.00516   0.00169
   D131      -3.13304   0.00007   0.00012  -0.00006   0.00019  -3.13286
   D132      -3.13990  -0.00005   0.00097   0.00432   0.00507  -3.13483
   D133       0.01115  -0.00008   0.00416  -0.00209   0.00239   0.01354
   D134      -0.00272  -0.00001  -0.00339   0.00665   0.00269  -0.00002
   D135      -3.13485  -0.00005  -0.00020   0.00025   0.00001  -3.13484
   D136      -0.00856   0.00019   0.00229   0.00385   0.00580  -0.00276
   D137       3.05069   0.00004   0.01578   0.01789   0.03242   3.08311
   D138       3.13147   0.00003   0.00281  -0.00199   0.00087   3.13234
   D139      -0.09247  -0.00012   0.01629   0.01205   0.02749  -0.06498
   D140      -0.00257   0.00014   0.00503  -0.00456   0.00085  -0.00172
   D141      -3.13515  -0.00003   0.00544  -0.00359   0.00215  -3.13300
   D142       3.12959   0.00018   0.00185   0.00182   0.00352   3.13311
   D143      -0.00298   0.00001   0.00226   0.00279   0.00483   0.00184
   D144       0.00669  -0.00020  -0.00444   0.00049  -0.00399   0.00270
   D145      -3.03003  -0.00009  -0.02254  -0.01755  -0.03831  -3.06834
   D146       3.13907  -0.00003  -0.00486  -0.00051  -0.00533   3.13374
   D147       0.10235   0.00008  -0.02295  -0.01855  -0.03965   0.06270
   D148      -1.00244  -0.00015  -0.00522  -0.00756  -0.01205  -1.01449
   D149       0.92004   0.00010   0.00383  -0.00364   0.00006   0.92010
   D150       3.08120  -0.00004  -0.00937  -0.00827  -0.01696   3.06424
   D151       2.02582  -0.00029   0.01416   0.01186   0.02490   2.05071
   D152      -2.33489  -0.00004   0.02322   0.01578   0.03700  -2.29789
   D153      -0.17373  -0.00017   0.01002   0.01115   0.01998  -0.15375
   D154      -1.31201  -0.00001   0.00384   0.00903   0.01159  -1.30042
   D155       1.26867   0.00007   0.01326   0.01327   0.02482   1.29349
   D156       2.99005  -0.00021  -0.00544   0.00439  -0.00122   2.98882
   D157      -0.71246  -0.00013   0.00398   0.00863   0.01201  -0.70045
   D158       0.86398  -0.00019   0.00709   0.00941   0.01568   0.87966
   D159      -2.83853  -0.00011   0.01651   0.01366   0.02891  -2.80961
   D160       2.02476   0.00001   0.00538  -0.00774  -0.00193   2.02283
   D161      -0.57988   0.00022  -0.00451  -0.01300  -0.01653  -0.59640
   D162      -0.77200   0.00018   0.07502   0.07267   0.14043  -0.63156
   D163       1.91391   0.00005   0.08129   0.07329   0.14704   2.06095
         Item               Value     Threshold  Converged?
 Maximum Force            0.001348     0.000450     NO 
 RMS     Force            0.000181     0.000300     YES
 Maximum Displacement     0.402090     0.001800     NO 
 RMS     Displacement     0.083851     0.001200     NO 
 Predicted change in Energy=-1.739713D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.147167   -2.743276    2.997363
      2          6           0       -2.517526   -3.556602    1.833851
      3          6           0       -1.265107   -2.913939    1.313074
      4          6           0       -1.025980   -2.172231    0.168544
      5          7           0       -0.061604   -2.870162    2.036551
      6          6           0        0.847180   -2.118378    1.340193
      7          7           0        0.288404   -1.669857    0.203692
      8          6           0       -4.582561    0.145667    0.973382
      9          6           0       -4.989894    0.964846   -0.271680
     10          6           0       -4.963845    0.136310   -1.582897
     11          6           0       -3.587573   -0.428446   -1.891591
     12          8           0       -2.638007    0.517305   -2.092586
     13          8           0       -3.334081   -1.660053   -1.927832
     14          6           0       -1.685099    4.092078    2.705543
     15          6           0       -1.610667    4.276000    1.165417
     16          6           0       -0.593603    3.369157    0.534701
     17          6           0       -0.707638    2.113331   -0.036482
     18          7           0        0.781118    3.654433    0.512252
     19          6           0        1.445323    2.597856   -0.052398
     20          7           0        0.567240    1.637685   -0.385502
     21          6           0        5.515385    0.035752    2.393546
     22          6           0        6.057302   -0.186204    0.963313
     23          6           0        4.949210   -0.322223   -0.045629
     24          6           0        3.584897   -0.129088    0.075434
     25          7           0        5.136705   -0.689030   -1.388281
     26          6           0        3.919705   -0.707325   -2.022839
     27          7           0        2.952787   -0.372573   -1.157032
     28         30           0        0.865771   -0.253731   -1.219894
     29          1           0       -4.076501   -3.218826    3.331105
     30          1           0       -3.380243   -1.723622    2.677871
     31          1           0       -2.473860   -2.685585    3.863577
     32          1           0       -3.230510   -3.623720    1.005505
     33          1           0       -2.318222   -4.585914    2.164362
     34          1           0       -1.695702   -1.992603   -0.662226
     35          1           0        0.105703   -3.327155    2.924289
     36          1           0        1.858791   -1.942703    1.666440
     37          1           0       -3.543500   -0.199809    0.893926
     38          1           0       -5.223461   -0.738945    1.085273
     39          1           0       -4.673999    0.747456    1.887703
     40          1           0       -6.006527    1.357980   -0.135660
     41          1           0       -4.324732    1.831130   -0.387918
     42          1           0       -5.660659   -0.705935   -1.519067
     43          1           0       -5.268774    0.776983   -2.420802
     44          1           0       -1.954709    3.060722    2.960721
     45          1           0       -2.442419    4.759954    3.132460
     46          1           0       -0.724743    4.321736    3.185220
     47          1           0       -2.589658    4.060736    0.723362
     48          1           0       -1.385914    5.325184    0.927223
     49          1           0       -1.602062    1.558226   -0.271907
     50          1           0        1.206196    4.514569    0.835777
     51          1           0        2.510441    2.567565   -0.212005
     52          1           0        4.920663    0.955379    2.457556
     53          1           0        4.894070   -0.807745    2.718449
     54          1           0        6.347229    0.130129    3.099557
     55          1           0        6.689240   -1.085800    0.945482
     56          1           0        6.707934    0.656721    0.687488
     57          1           0        3.027467    0.168638    0.947728
     58          1           0        6.026149   -0.911220   -1.819875
     59          1           0        3.780383   -0.965065   -3.060681
     60          8           0       -0.385158   -0.392311   -2.656327
     61          1           0       -0.449045   -1.086208   -3.335056
     62          1           0       -1.670818    0.146972   -2.401913
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723092      0.0965331      0.0849488
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3030.4407407808 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20111 LenP2D=   75828.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976    0.006362   -0.001110   -0.002353 Ang=   0.79 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46701004     A.U. after   11 cycles
            NFock= 11  Conv=0.56D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20111 LenP2D=   75828.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001703   -0.000078902   -0.000298865
      3        6           0.000344700    0.000140627    0.000462246
      4        6           0.000104387   -0.000035235    0.000097271
      5        7          -0.000201761    0.000061437   -0.000068659
      6        6           0.000071211    0.000221243   -0.000002622
      7        7          -0.000234720   -0.000386670   -0.000086343
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000080605   -0.000102756    0.000383642
     10        6          -0.000095082   -0.000022425   -0.000840926
     11        6          -0.000324047    0.000209834   -0.000021542
     12        8           0.000967810    0.001734256   -0.000432046
     13        8          -0.000078583   -0.000643309    0.000261856
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000087147    0.000158791   -0.000086972
     16        6           0.000333210    0.000191150    0.000258801
     17        6          -0.000161354   -0.000080149   -0.000304444
     18        7          -0.000183534    0.000026651   -0.000108137
     19        6           0.000027239   -0.000291688    0.000689040
     20        7           0.000234709    0.000131748   -0.000620766
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000077217    0.000061065   -0.000017931
     23        6           0.000286779   -0.000066909   -0.000480550
     24        6          -0.000103539   -0.000150057   -0.000057219
     25        7          -0.000018829    0.000217545    0.000342746
     26        6          -0.000191001   -0.000651826    0.000149735
     27        7           0.000032289    0.000407452   -0.000007803
     28       30           0.000067214    0.000298299    0.000544142
     29        1          -0.000180522   -0.000079538    0.000090396
     30        1          -0.000106163    0.000057133   -0.000024594
     31        1          -0.000041943   -0.000110171   -0.000057121
     32        1          -0.000001083   -0.000024916    0.000033965
     33        1           0.000002627    0.000036385    0.000041487
     34        1           0.000012849   -0.000097531    0.000070075
     35        1           0.000043606   -0.000079065   -0.000078810
     36        1           0.000027335    0.000004240    0.000035864
     37        1           0.000247439   -0.000137193    0.000088294
     38        1           0.000046295    0.000135163   -0.000003105
     39        1           0.000037821   -0.000019479   -0.000151210
     40        1          -0.000010062   -0.000058696   -0.000018879
     41        1           0.000004197    0.000006906   -0.000020784
     42        1          -0.000169961    0.000102623    0.000170934
     43        1           0.000077586   -0.000025644    0.000185652
     44        1          -0.000050905   -0.000072330   -0.000003018
     45        1           0.000027536   -0.000024655    0.000002959
     46        1          -0.000063541    0.000053247    0.000075945
     47        1          -0.000005467   -0.000154499    0.000122041
     48        1          -0.000029592   -0.000048917    0.000023901
     49        1          -0.000202301   -0.000094786    0.000040402
     50        1           0.000028913   -0.000036473   -0.000001159
     51        1          -0.000034886    0.000111934   -0.000094823
     52        1          -0.000012622   -0.000035300    0.000057750
     53        1           0.000004552    0.000054875    0.000052525
     54        1          -0.000044573    0.000006519   -0.000013771
     55        1          -0.000139152   -0.000096458    0.000113906
     56        1           0.000148887   -0.000166029   -0.000136715
     57        1           0.000053119    0.000001404    0.000035307
     58        1          -0.000002360    0.000122195   -0.000058694
     59        1           0.000050328    0.000217069   -0.000037711
     60        8          -0.002049434    0.001437247   -0.000403032
     61        1           0.000648569   -0.000087717   -0.000376743
     62        1           0.000858598   -0.002505600    0.000527214
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002505600 RMS     0.000362491

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001649139 RMS     0.000172426
 Search for a local minimum.
 Step number  24 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24
 DE= -1.86D-04 DEPred=-1.74D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 4.95D-01 DXNew= 2.8275D+00 1.4838D+00
 Trust test= 1.07D+00 RLast= 4.95D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  0
     Eigenvalues ---    0.00064   0.00159   0.00192   0.00202   0.00229
     Eigenvalues ---    0.00243   0.00251   0.00442   0.00505   0.00683
     Eigenvalues ---    0.00841   0.01013   0.01028   0.01200   0.01412
     Eigenvalues ---    0.01444   0.01525   0.01612   0.01784   0.01791
     Eigenvalues ---    0.01845   0.01900   0.01906   0.01939   0.01974
     Eigenvalues ---    0.01991   0.02086   0.02156   0.02263   0.02292
     Eigenvalues ---    0.02308   0.02414   0.02706   0.02982   0.03410
     Eigenvalues ---    0.03701   0.03892   0.03924   0.04106   0.04161
     Eigenvalues ---    0.04409   0.04502   0.04738   0.04900   0.05267
     Eigenvalues ---    0.05348   0.05356   0.05375   0.05401   0.05416
     Eigenvalues ---    0.05443   0.05466   0.05493   0.05519   0.05530
     Eigenvalues ---    0.05551   0.06478   0.07912   0.08404   0.09193
     Eigenvalues ---    0.09306   0.09354   0.09433   0.10589   0.10749
     Eigenvalues ---    0.11279   0.12246   0.12382   0.12630   0.12836
     Eigenvalues ---    0.12892   0.13139   0.14082   0.14967   0.15294
     Eigenvalues ---    0.15596   0.15916   0.15930   0.15969   0.15986
     Eigenvalues ---    0.15988   0.15992   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16012   0.16019
     Eigenvalues ---    0.16023   0.16038   0.16048   0.16078   0.16202
     Eigenvalues ---    0.16334   0.16992   0.17259   0.19836   0.20285
     Eigenvalues ---    0.21737   0.21854   0.22076   0.22425   0.22758
     Eigenvalues ---    0.22816   0.23026   0.23049   0.23519   0.23605
     Eigenvalues ---    0.23909   0.24137   0.24667   0.24911   0.25946
     Eigenvalues ---    0.26549   0.27049   0.27406   0.27661   0.27976
     Eigenvalues ---    0.29440   0.30895   0.31834   0.32019   0.32976
     Eigenvalues ---    0.33791   0.33842   0.33917   0.33921   0.33941
     Eigenvalues ---    0.33994   0.34008   0.34034   0.34054   0.34110
     Eigenvalues ---    0.34133   0.34209   0.34224   0.34229   0.34274
     Eigenvalues ---    0.34295   0.34316   0.34347   0.34368   0.34397
     Eigenvalues ---    0.34422   0.35121   0.35653   0.36124   0.36211
     Eigenvalues ---    0.36353   0.36406   0.36479   0.39205   0.39754
     Eigenvalues ---    0.39845   0.42892   0.42932   0.43181   0.45177
     Eigenvalues ---    0.45473   0.45500   0.45569   0.45603   0.45659
     Eigenvalues ---    0.46521   0.49893   0.50074   0.50226   0.54161
     Eigenvalues ---    0.54493   0.55377   0.58426   0.701901000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-2.87761087D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12745    0.09609   -0.29055   -0.16998    0.23698
 Iteration  1 RMS(Cart)=  0.03004615 RMS(Int)=  0.00047760
 Iteration  2 RMS(Cart)=  0.00084525 RMS(Int)=  0.00013719
 Iteration  3 RMS(Cart)=  0.00000086 RMS(Int)=  0.00013719
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00016   0.00001   0.00000   0.00000  -5.73881
    Y1       -5.51551  -0.00017   0.00000   0.00000   0.00000  -5.51551
    Z1        5.47390   0.00006  -0.00001   0.00000   0.00000   5.47390
    X8       -8.67310   0.00036  -0.00002   0.00000   0.00000  -8.67310
    Y8       -0.03652   0.00007   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84606  -0.00021   0.00001   0.00000   0.00000   1.84606
   X14       -3.41501  -0.00026   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00006   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475   0.00022  -0.00001   0.00000   0.00000   5.29475
   X21       10.43327   0.00003   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00010   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661  -0.00002   0.00001   0.00000   0.00000   4.33661
    R1        2.93468   0.00005   0.00091   0.00085   0.00176   2.93644
    R2        2.07112   0.00021  -0.00015   0.00038   0.00025   2.07137
    R3        2.06672   0.00009  -0.00011   0.00006   0.00000   2.06672
    R4        2.07612  -0.00008  -0.00006  -0.00023  -0.00036   2.07576
    R5        2.83634   0.00006   0.00015  -0.00001   0.00011   2.83645
    R6        2.06924  -0.00002   0.00004  -0.00003   0.00001   2.06924
    R7        2.07736  -0.00002  -0.00030  -0.00014  -0.00043   2.07693
    R8        2.61661  -0.00011   0.00016  -0.00008   0.00015   2.61677
    R9        2.65488  -0.00018   0.00013  -0.00054  -0.00046   2.65442
   R10        2.65990  -0.00020  -0.00008  -0.00037  -0.00043   2.65947
   R11        2.04490  -0.00008   0.00014   0.00015   0.00029   2.04519
   R12        2.58829   0.00010  -0.00006   0.00037   0.00025   2.58854
   R13        1.91312  -0.00002   0.00000   0.00000  -0.00001   1.91312
   R14        2.53888   0.00003   0.00003   0.00006   0.00009   2.53897
   R15        2.03587   0.00004   0.00004   0.00001   0.00006   2.03593
   R16        3.94829   0.00025  -0.00224   0.00029  -0.00193   3.94636
   R17        2.91971   0.00016   0.00037   0.00058   0.00089   2.92059
   R18        2.07467   0.00027  -0.00019   0.00028   0.00002   2.07469
   R19        2.07510  -0.00014  -0.00010  -0.00020  -0.00016   2.07494
   R20        2.07568  -0.00014  -0.00006  -0.00028  -0.00037   2.07532
   R21        2.93148   0.00029   0.00057   0.00135   0.00197   2.93345
   R22        2.07578  -0.00001  -0.00026  -0.00006  -0.00032   2.07546
   R23        2.07560   0.00001  -0.00008   0.00004  -0.00004   2.07556
   R24        2.87112   0.00007  -0.00123   0.00002  -0.00126   2.86986
   R25        2.06923   0.00003  -0.00024  -0.00010  -0.00034   2.06889
   R26        2.07485  -0.00018  -0.00002  -0.00038  -0.00040   2.07446
   R27        2.56092   0.00078   0.00005   0.00056   0.00045   2.56138
   R28        2.37717   0.00058  -0.00064   0.00026  -0.00056   2.37662
   R29        2.04255  -0.00017  -0.00394   0.00085  -0.00298   2.03957
   R30        6.16207   0.00010   0.00446   0.03407   0.03847   6.20055
   R31        2.93447  -0.00015   0.00039  -0.00067  -0.00029   2.93417
   R32        2.07138   0.00008  -0.00010   0.00019   0.00001   2.07140
   R33        2.07169  -0.00003  -0.00013  -0.00014  -0.00020   2.07149
   R34        2.07450  -0.00001   0.00015   0.00008   0.00025   2.07475
   R35        2.83748  -0.00009  -0.00028  -0.00047  -0.00083   2.83664
   R36        2.07024  -0.00001  -0.00004  -0.00008  -0.00011   2.07013
   R37        2.07701  -0.00006   0.00000   0.00000   0.00000   2.07701
   R38        2.61599   0.00022  -0.00007   0.00012  -0.00005   2.61595
   R39        2.65353  -0.00021  -0.00015  -0.00024  -0.00036   2.65317
   R40        2.65462   0.00014  -0.00051   0.00022  -0.00037   2.65426
   R41        2.03842   0.00021   0.00002   0.00043   0.00045   2.03887
   R42        2.58855  -0.00007   0.00010   0.00004   0.00016   2.58871
   R43        1.91338  -0.00002  -0.00001  -0.00006  -0.00006   1.91332
   R44        2.53809   0.00003   0.00017   0.00025   0.00042   2.53850
   R45        2.03606  -0.00002  -0.00004  -0.00011  -0.00014   2.03591
   R46        3.94712  -0.00018  -0.00098   0.00032  -0.00076   3.94636
   R47        2.92053   0.00015   0.00045   0.00062   0.00118   2.92171
   R48        2.07311  -0.00002  -0.00021  -0.00011  -0.00043   2.07268
   R49        2.07275  -0.00003  -0.00013   0.00000  -0.00021   2.07254
   R50        2.06951  -0.00004   0.00008  -0.00012   0.00009   2.06960
   R51        2.84360  -0.00007  -0.00014  -0.00015  -0.00042   2.84318
   R52        2.07779  -0.00001  -0.00008   0.00001  -0.00008   2.07771
   R53        2.07863  -0.00002  -0.00016   0.00004  -0.00012   2.07851
   R54        2.61391   0.00007  -0.00002   0.00069   0.00045   2.61436
   R55        2.65398  -0.00035   0.00017  -0.00108  -0.00077   2.65321
   R56        2.65762  -0.00011  -0.00076  -0.00052  -0.00153   2.65608
   R57        2.03553   0.00000   0.00004  -0.00007  -0.00002   2.03551
   R58        2.59388   0.00004   0.00005   0.00044   0.00064   2.59452
   R59        1.91484   0.00000  -0.00003   0.00005   0.00001   1.91485
   R60        2.53295  -0.00006   0.00013  -0.00013  -0.00005   2.53290
   R61        2.03789  -0.00002   0.00002  -0.00011  -0.00009   2.03780
   R62        3.95206  -0.00005   0.00060   0.00014   0.00058   3.95264
   R63        3.60901   0.00041  -0.00013   0.00227   0.00207   3.61108
   R64        1.83824   0.00026   0.00073  -0.00045   0.00033   1.83857
   R65        2.67813  -0.00165  -0.00195  -0.00273  -0.00455   2.67358
    A1        1.92271   0.00003  -0.00003   0.00026   0.00023   1.92294
    A2        1.93459   0.00006  -0.00081  -0.00014  -0.00098   1.93361
    A3        1.94953  -0.00009   0.00010  -0.00114  -0.00100   1.94852
    A4        1.88892  -0.00005   0.00037  -0.00019   0.00014   1.88906
    A5        1.87796  -0.00001   0.00049   0.00039   0.00091   1.87888
    A6        1.88807   0.00006  -0.00007   0.00086   0.00080   1.88888
    A7        1.95414   0.00017  -0.00109  -0.00090  -0.00205   1.95210
    A8        1.91227  -0.00010  -0.00053  -0.00069  -0.00116   1.91111
    A9        1.91626  -0.00003   0.00007  -0.00009  -0.00004   1.91622
   A10        1.88293  -0.00002  -0.00046   0.00080   0.00034   1.88327
   A11        1.93259  -0.00005   0.00176   0.00040   0.00218   1.93477
   A12        1.86304   0.00003   0.00031   0.00054   0.00084   1.86388
   A13        2.29197  -0.00047  -0.00121  -0.00221  -0.00332   2.28865
   A14        2.15253   0.00046   0.00087   0.00178   0.00248   2.15501
   A15        1.83488   0.00002   0.00004  -0.00001   0.00004   1.83493
   A16        1.90902   0.00009  -0.00018   0.00036   0.00015   1.90917
   A17        2.23525  -0.00013   0.00054  -0.00074  -0.00014   2.23511
   A18        2.13869   0.00003  -0.00040   0.00029  -0.00005   2.13864
   A19        1.90041  -0.00003  -0.00004  -0.00006  -0.00008   1.90033
   A20        2.18838   0.00002   0.00024  -0.00001   0.00023   2.18862
   A21        2.19436   0.00001  -0.00022   0.00001  -0.00020   2.19416
   A22        1.91491  -0.00003  -0.00005   0.00004   0.00003   1.91494
   A23        2.16346  -0.00001   0.00029   0.00001   0.00027   2.16372
   A24        2.20466   0.00004  -0.00027  -0.00004  -0.00034   2.20432
   A25        1.86538  -0.00005   0.00018  -0.00027  -0.00011   1.86527
   A26        2.07481   0.00038   0.00135   0.00074   0.00233   2.07714
   A27        2.32913  -0.00033  -0.00163  -0.00102  -0.00285   2.32628
   A28        1.93696   0.00021  -0.00128   0.00093  -0.00029   1.93667
   A29        1.93410  -0.00004   0.00000   0.00014   0.00009   1.93419
   A30        1.93731  -0.00011   0.00090  -0.00050   0.00044   1.93774
   A31        1.88205  -0.00005   0.00015  -0.00009   0.00002   1.88207
   A32        1.88750  -0.00005   0.00052  -0.00052   0.00007   1.88757
   A33        1.88384   0.00004  -0.00027   0.00001  -0.00033   1.88351
   A34        1.97527   0.00022  -0.00099   0.00128   0.00044   1.97571
   A35        1.91131  -0.00012   0.00117   0.00024   0.00145   1.91276
   A36        1.92175   0.00001   0.00004   0.00024   0.00015   1.92190
   A37        1.88742  -0.00007  -0.00036  -0.00076  -0.00116   1.88626
   A38        1.89824  -0.00009   0.00023  -0.00103  -0.00083   1.89741
   A39        1.86640   0.00005  -0.00005  -0.00007  -0.00010   1.86629
   A40        1.96652  -0.00024  -0.00045  -0.00279  -0.00341   1.96312
   A41        1.92929  -0.00031   0.00044  -0.00194  -0.00135   1.92794
   A42        1.90576   0.00020  -0.00004  -0.00064  -0.00073   1.90503
   A43        1.87798   0.00034  -0.00013   0.00219   0.00207   1.88005
   A44        1.88958   0.00000   0.00015   0.00168   0.00192   1.89151
   A45        1.89292   0.00001   0.00003   0.00176   0.00176   1.89468
   A46        1.98826   0.00005   0.00110  -0.00046   0.00034   1.98860
   A47        2.15594  -0.00008   0.00054   0.00081   0.00145   2.15739
   A48        2.13861   0.00003  -0.00170  -0.00036  -0.00187   2.13674
   A49        2.01566  -0.00012  -0.00164   0.00000  -0.00062   2.01504
   A50        1.58922  -0.00032  -0.00081  -0.00371  -0.00471   1.58451
   A51        1.93277  -0.00004  -0.00002  -0.00026  -0.00024   1.93254
   A52        1.92536   0.00000   0.00022  -0.00025  -0.00006   1.92530
   A53        1.94621   0.00012   0.00013   0.00098   0.00110   1.94731
   A54        1.88877  -0.00001   0.00023  -0.00004   0.00021   1.88898
   A55        1.88630   0.00000  -0.00040   0.00041   0.00006   1.88635
   A56        1.88254  -0.00007  -0.00017  -0.00087  -0.00110   1.88144
   A57        1.95794  -0.00022   0.00017  -0.00082  -0.00085   1.95709
   A58        1.91144   0.00003   0.00021  -0.00095  -0.00073   1.91071
   A59        1.91538   0.00000   0.00046   0.00050   0.00107   1.91644
   A60        1.89350   0.00005  -0.00106  -0.00146  -0.00248   1.89102
   A61        1.92514   0.00013   0.00054   0.00188   0.00247   1.92761
   A62        1.85757   0.00003  -0.00036   0.00091   0.00053   1.85809
   A63        2.29883  -0.00011  -0.00109  -0.00115  -0.00235   2.29648
   A64        2.14976   0.00001   0.00105   0.00076   0.00190   2.15165
   A65        1.83211   0.00010   0.00003   0.00031   0.00036   1.83248
   A66        1.91232  -0.00016   0.00007  -0.00010  -0.00003   1.91229
   A67        2.24619   0.00001  -0.00009  -0.00058  -0.00067   2.24551
   A68        2.12238   0.00015  -0.00005   0.00084   0.00079   2.12317
   A69        1.90139   0.00001  -0.00004  -0.00025  -0.00032   1.90107
   A70        2.18767   0.00003   0.00029   0.00055   0.00084   2.18851
   A71        2.19370  -0.00004  -0.00017  -0.00017  -0.00034   2.19336
   A72        1.91415   0.00006  -0.00015   0.00032   0.00013   1.91428
   A73        2.16771  -0.00009   0.00003  -0.00066  -0.00060   2.16712
   A74        2.20119   0.00003   0.00012   0.00030   0.00044   2.20163
   A75        1.86465  -0.00001   0.00007  -0.00025  -0.00013   1.86452
   A76        2.13598  -0.00005   0.00027   0.00055   0.00062   2.13659
   A77        2.28233   0.00006  -0.00037  -0.00045  -0.00066   2.28166
   A78        1.94387   0.00007  -0.00029   0.00042   0.00015   1.94402
   A79        1.94154   0.00008  -0.00005   0.00060   0.00057   1.94210
   A80        1.92052   0.00000  -0.00045  -0.00015  -0.00071   1.91981
   A81        1.89683  -0.00008   0.00060  -0.00020   0.00052   1.89735
   A82        1.87750  -0.00004   0.00057  -0.00031   0.00024   1.87774
   A83        1.88134  -0.00004  -0.00035  -0.00041  -0.00080   1.88054
   A84        1.95548   0.00002  -0.00039   0.00010  -0.00067   1.95481
   A85        1.91139   0.00000  -0.00012  -0.00062  -0.00061   1.91078
   A86        1.90648   0.00003  -0.00007   0.00067   0.00071   1.90718
   A87        1.91601  -0.00003   0.00027  -0.00049  -0.00011   1.91590
   A88        1.91422   0.00000   0.00032   0.00054   0.00096   1.91518
   A89        1.85767  -0.00001   0.00001  -0.00022  -0.00026   1.85742
   A90        2.28500  -0.00019  -0.00122  -0.00098  -0.00260   2.28240
   A91        2.17281   0.00015   0.00114   0.00108   0.00260   2.17541
   A92        1.82535   0.00004   0.00006  -0.00009   0.00001   1.82537
   A93        1.92032  -0.00001  -0.00034   0.00063   0.00026   1.92058
   A94        2.23941  -0.00006  -0.00016  -0.00074  -0.00090   2.23851
   A95        2.12344   0.00007   0.00049   0.00015   0.00065   2.12409
   A96        1.90400   0.00000   0.00018  -0.00044  -0.00031   1.90369
   A97        2.19156   0.00003   0.00002   0.00024   0.00028   2.19184
   A98        2.18760  -0.00003  -0.00019   0.00020   0.00003   2.18763
   A99        1.91521   0.00002  -0.00073   0.00090  -0.00004   1.91517
   A100       2.16837  -0.00004   0.00007  -0.00070  -0.00051   2.16786
   A101       2.19955   0.00002   0.00065  -0.00019   0.00057   2.20013
   A102       1.85989  -0.00005   0.00083  -0.00100   0.00007   1.85996
   A103       2.05448   0.00023   0.00111   0.00188   0.00288   2.05736
   A104       2.36694  -0.00019  -0.00340  -0.00076  -0.00319   2.36375
   A105       1.87767  -0.00005   0.00091   0.00078   0.00163   1.87930
   A106       1.78930  -0.00021  -0.00049  -0.00212  -0.00288   1.78642
   A107       1.85697   0.00028   0.00039   0.00255   0.00305   1.86002
   A108       1.75390   0.00017   0.00231   0.00042   0.00270   1.75660
   A109       1.84684  -0.00008   0.00004   0.00034   0.00030   1.84714
   A110       2.30788  -0.00012  -0.00263  -0.00164  -0.00388   2.30400
   A111       2.23900   0.00009  -0.00046  -0.00350  -0.00397   2.23503
   A112       2.01703  -0.00074  -0.00237   0.00206  -0.00066   2.01637
   A113       1.91465   0.00062   0.00163   0.00460   0.00709   1.92174
   A114       1.45305  -0.00012  -0.00469  -0.01197  -0.01632   1.43673
   A115       3.02766   0.00086   0.00424   0.00244   0.00654   3.03420
    D1        3.10719   0.00001  -0.00005   0.00408   0.00401   3.11120
    D2        1.01885   0.00000   0.00160   0.00411   0.00566   1.02452
    D3       -1.02191   0.00004   0.00150   0.00391   0.00534  -1.01657
    D4        1.01701   0.00002   0.00003   0.00424   0.00432   1.02133
    D5       -1.07133   0.00001   0.00168   0.00427   0.00597  -1.06535
    D6       -3.11210   0.00005   0.00158   0.00407   0.00566  -3.10644
    D7       -1.08990  -0.00004   0.00061   0.00401   0.00466  -1.08525
    D8        3.10494  -0.00006   0.00226   0.00404   0.00631   3.11125
    D9        1.06418  -0.00001   0.00216   0.00384   0.00599   1.07017
   D10       -1.80526   0.00005   0.01063   0.02683   0.03738  -1.76788
   D11        1.22815   0.00013   0.00620   0.02055   0.02667   1.25482
   D12        0.30021   0.00001   0.00897   0.02595   0.03491   0.33512
   D13       -2.94956   0.00009   0.00454   0.01968   0.02419  -2.92537
   D14        2.33308   0.00000   0.01004   0.02729   0.03732   2.37040
   D15       -0.91669   0.00009   0.00560   0.02101   0.02660  -0.89009
   D16        3.03247   0.00014  -0.00720  -0.00010  -0.00726   3.02521
   D17       -0.13201   0.00007  -0.00467  -0.00465  -0.00929  -0.14130
   D18       -0.01554   0.00004  -0.00340   0.00521   0.00183  -0.01371
   D19        3.10317  -0.00003  -0.00086   0.00066  -0.00020   3.10297
   D20       -3.05006  -0.00007   0.00793  -0.00049   0.00749  -3.04256
   D21        0.09930   0.00002   0.00612   0.00635   0.01251   0.11182
   D22        0.00744  -0.00004   0.00444  -0.00552  -0.00109   0.00634
   D23       -3.12639   0.00005   0.00262   0.00131   0.00393  -3.12246
   D24        0.01816  -0.00003   0.00114  -0.00304  -0.00193   0.01623
   D25       -2.96878   0.00003   0.00169   0.00009   0.00182  -2.96696
   D26       -3.10207   0.00004  -0.00123   0.00122  -0.00003  -3.10210
   D27        0.19418   0.00010  -0.00069   0.00435   0.00372   0.19790
   D28        0.00377   0.00003  -0.00392   0.00384  -0.00008   0.00368
   D29       -3.11939   0.00004  -0.00159   0.00354   0.00198  -3.11741
   D30        3.13756  -0.00006  -0.00210  -0.00302  -0.00512   3.13244
   D31        0.01440  -0.00005   0.00023  -0.00333  -0.00306   0.01135
   D32       -0.01326   0.00000   0.00171  -0.00052   0.00121  -0.01205
   D33        2.94145   0.00003   0.00139  -0.00406  -0.00256   2.93889
   D34        3.10935  -0.00001  -0.00068  -0.00021  -0.00090   3.10845
   D35       -0.21912   0.00002  -0.00101  -0.00375  -0.00468  -0.22380
   D36        1.63532   0.00009   0.00304  -0.00734  -0.00429   1.63102
   D37       -2.80781   0.00018   0.00567  -0.00746  -0.00194  -2.80975
   D38       -0.33749   0.00008   0.00238  -0.00928  -0.00683  -0.34432
   D39       -1.30182   0.00011   0.00350  -0.00336   0.00013  -1.30169
   D40        0.53824   0.00020   0.00613  -0.00348   0.00248   0.54072
   D41        3.00856   0.00009   0.00284  -0.00530  -0.00240   3.00616
   D42        1.10433   0.00002   0.00769  -0.00638   0.00120   1.10553
   D43       -3.07172  -0.00001   0.00740  -0.00633   0.00103  -3.07068
   D44       -1.02423  -0.00002   0.00806  -0.00613   0.00186  -1.02237
   D45       -0.98625  -0.00002   0.00834  -0.00698   0.00131  -0.98493
   D46        1.12089  -0.00006   0.00806  -0.00693   0.00115   1.12204
   D47       -3.11481  -0.00006   0.00871  -0.00672   0.00197  -3.11283
   D48       -3.07929   0.00002   0.00809  -0.00676   0.00138  -3.07791
   D49       -0.97215  -0.00001   0.00780  -0.00671   0.00122  -0.97094
   D50        1.07533  -0.00002   0.00846  -0.00650   0.00204   1.07738
   D51       -1.04756  -0.00012  -0.00053   0.00795   0.00754  -1.04002
   D52        1.05434  -0.00006  -0.00068   0.00750   0.00692   1.06126
   D53        3.13537  -0.00011  -0.00041   0.00808   0.00781  -3.14000
   D54        3.11500  -0.00006  -0.00112   0.00736   0.00624   3.12124
   D55       -1.06630   0.00000  -0.00127   0.00690   0.00563  -1.06067
   D56        1.01474  -0.00004  -0.00100   0.00749   0.00652   1.02125
   D57        1.09411  -0.00003  -0.00098   0.00839   0.00742   1.10153
   D58       -3.08718   0.00003  -0.00114   0.00793   0.00681  -3.08038
   D59       -1.00615  -0.00001  -0.00086   0.00852   0.00770  -0.99845
   D60       -1.08759  -0.00029   0.00577  -0.01994  -0.01397  -1.10156
   D61        2.02537  -0.00034   0.00337  -0.02032  -0.01682   2.00855
   D62        3.06449   0.00001   0.00559  -0.01725  -0.01153   3.05295
   D63       -0.10573  -0.00004   0.00319  -0.01763  -0.01439  -0.12012
   D64        1.02194  -0.00019   0.00554  -0.02137  -0.01574   1.00620
   D65       -2.14828  -0.00024   0.00315  -0.02175  -0.01859  -2.16687
   D66       -3.04875  -0.00022   0.00306  -0.00209   0.00063  -3.04812
   D67        0.12115  -0.00017   0.00539  -0.00174   0.00338   0.12453
   D68        2.92235  -0.00017  -0.00369   0.00125  -0.00255   2.91980
   D69       -0.25028  -0.00023  -0.00625   0.00084  -0.00560  -0.25588
   D70       -1.26574  -0.00024  -0.01804  -0.05409  -0.07207  -1.33781
   D71        0.78396  -0.00027   0.00561   0.00465   0.01049   0.79445
   D72       -1.04110   0.00001   0.00239   0.00874   0.01113  -1.02996
   D73        1.06242  -0.00006   0.00130   0.00571   0.00696   1.06938
   D74        3.09558  -0.00001   0.00125   0.00654   0.00778   3.10336
   D75       -3.13165   0.00004   0.00197   0.00911   0.01107  -3.12058
   D76       -1.02813  -0.00002   0.00088   0.00608   0.00689  -1.02123
   D77        1.00503   0.00003   0.00083   0.00692   0.00772   1.01274
   D78        1.06008   0.00006   0.00195   0.00974   0.01178   1.07186
   D79       -3.11958  -0.00001   0.00087   0.00671   0.00761  -3.11198
   D80       -1.08643   0.00005   0.00082   0.00754   0.00843  -1.07800
   D81        1.63828   0.00008   0.01554   0.03332   0.04877   1.68705
   D82       -1.41570   0.00010   0.01570   0.03477   0.05041  -1.36529
   D83       -0.47559   0.00015   0.01589   0.03603   0.05190  -0.42370
   D84        2.75361   0.00018   0.01605   0.03747   0.05354   2.80715
   D85       -2.50391   0.00002   0.01664   0.03474   0.05133  -2.45258
   D86        0.72529   0.00004   0.01680   0.03619   0.05297   0.77827
   D87       -3.05477   0.00008   0.00185   0.00295   0.00488  -3.04990
   D88        0.15976  -0.00001   0.00304   0.00045   0.00349   0.16324
   D89        0.01094   0.00006   0.00176   0.00172   0.00354   0.01448
   D90       -3.05772  -0.00003   0.00296  -0.00077   0.00215  -3.05557
   D91        3.07276  -0.00013  -0.00193  -0.00491  -0.00690   3.06586
   D92       -0.09883  -0.00003   0.00079  -0.00033   0.00042  -0.09841
   D93       -0.00117  -0.00011  -0.00174  -0.00372  -0.00548  -0.00665
   D94        3.11042  -0.00001   0.00097   0.00086   0.00184   3.11226
   D95       -0.01686   0.00002  -0.00116   0.00091  -0.00031  -0.01717
   D96        3.10409  -0.00009  -0.00125  -0.00598  -0.00737   3.09672
   D97        3.05791   0.00009  -0.00225   0.00313   0.00089   3.05880
   D98       -0.10433  -0.00002  -0.00235  -0.00376  -0.00616  -0.11049
   D99       -0.00947   0.00012   0.00108   0.00447   0.00554  -0.00392
   D100       3.11557   0.00002   0.00177   0.00190   0.00370   3.11928
   D101      -3.12093   0.00002  -0.00165  -0.00014  -0.00183  -3.12276
   D102       0.00411  -0.00008  -0.00097  -0.00271  -0.00367   0.00044
   D103       0.01596  -0.00009   0.00004  -0.00329  -0.00321   0.01275
   D104      -3.10262   0.00004   0.00019   0.00438   0.00463  -3.09799
   D105      -3.10869   0.00002  -0.00066  -0.00065  -0.00131  -3.11000
   D106       0.05592   0.00015  -0.00051   0.00702   0.00653   0.06245
   D107      -1.11776  -0.00013  -0.00256  -0.01750  -0.02013  -1.13789
   D108      -2.98272   0.00006  -0.00311  -0.01558  -0.01852  -3.00124
   D109       0.86187   0.00013  -0.00171  -0.01409  -0.01578   0.84608
   D110       1.99774  -0.00027  -0.00270  -0.02620  -0.02903   1.96871
   D111       0.13278  -0.00009  -0.00325  -0.02428  -0.02742   0.10536
   D112      -2.30582  -0.00001  -0.00186  -0.02279  -0.02468  -2.33050
   D113      -1.06118  -0.00002   0.00267   0.00300   0.00559  -1.05559
   D114       3.09165   0.00001   0.00267   0.00398   0.00660   3.09825
   D115       1.06349   0.00001   0.00277   0.00421   0.00685   1.07034
   D116       1.05783  -0.00001   0.00320   0.00345   0.00676   1.06459
   D117      -1.07253   0.00002   0.00320   0.00443   0.00777  -1.06476
   D118      -3.10069   0.00002   0.00330   0.00466   0.00802  -3.09267
   D119       3.14157  -0.00001   0.00245   0.00322   0.00566  -3.13596
   D120       1.01121   0.00002   0.00244   0.00420   0.00667   1.01789
   D121      -1.01695   0.00001   0.00255   0.00444   0.00692  -1.01003
   D122       0.14829  -0.00019  -0.00270  -0.03281  -0.03552   0.11276
   D123      -3.00200  -0.00018  -0.00200  -0.03027  -0.03231  -3.03431
   D124       2.27600  -0.00019  -0.00293  -0.03387  -0.03682   2.23917
   D125      -0.87429  -0.00019  -0.00223  -0.03133  -0.03361  -0.90790
   D126      -1.97193  -0.00023  -0.00258  -0.03410  -0.03664  -2.00857
   D127       1.16097  -0.00023  -0.00188  -0.03156  -0.03342   1.12754
   D128       3.13587   0.00005   0.00040   0.00480   0.00522   3.14110
   D129       0.00133  -0.00001   0.00206  -0.00045   0.00165   0.00298
   D130       0.00169   0.00005  -0.00020   0.00264   0.00248   0.00416
   D131      -3.13286  -0.00002   0.00147  -0.00262  -0.00109  -3.13395
   D132      -3.13483  -0.00006  -0.00242  -0.00440  -0.00681   3.14155
   D133       0.01354  -0.00008  -0.00254  -0.00491  -0.00744   0.00610
   D134      -0.00002  -0.00006  -0.00186  -0.00243  -0.00430  -0.00433
   D135      -3.13484  -0.00008  -0.00198  -0.00294  -0.00493  -3.13978
   D136      -0.00276  -0.00002   0.00220  -0.00190   0.00026  -0.00249
   D137       3.08311  -0.00012  -0.00342  -0.00009  -0.00336   3.07976
   D138       3.13234   0.00004   0.00066   0.00294   0.00355   3.13589
   D139      -0.06498  -0.00006  -0.00497   0.00475  -0.00007  -0.06505
   D140      -0.00172   0.00004   0.00337   0.00135   0.00470   0.00298
   D141      -3.13300  -0.00006   0.00132   0.00002   0.00136  -3.13164
   D142       3.13311   0.00007   0.00348   0.00186   0.00533   3.13845
   D143       0.00184  -0.00003   0.00144   0.00053   0.00199   0.00383
   D144       0.00270  -0.00001  -0.00337   0.00031  -0.00303  -0.00033
   D145      -3.06834   0.00009   0.00321  -0.00210   0.00120  -3.06714
   D146       3.13374   0.00009  -0.00128   0.00167   0.00038   3.13413
   D147       0.06270   0.00019   0.00530  -0.00074   0.00461   0.06731
   D148      -1.01449   0.00006  -0.00355   0.00552   0.00206  -1.01243
   D149       0.92010  -0.00001  -0.00204   0.00588   0.00381   0.92390
   D150       3.06424  -0.00002  -0.00124   0.00561   0.00439   3.06863
   D151       2.05071  -0.00006  -0.01069   0.00804  -0.00264   2.04807
   D152      -2.29789  -0.00013  -0.00918   0.00840  -0.00090  -2.29879
   D153      -0.15375  -0.00014  -0.00838   0.00812  -0.00032  -0.15406
   D154      -1.30042  -0.00011  -0.00151  -0.00060  -0.00205  -1.30247
   D155       1.29349  -0.00004  -0.00270   0.00814   0.00578   1.29927
   D156       2.98882  -0.00014  -0.00271  -0.00277  -0.00540   2.98343
   D157      -0.70045  -0.00006  -0.00390   0.00597   0.00243  -0.69802
   D158       0.87966  -0.00022  -0.00425  -0.00244  -0.00672   0.87294
   D159      -2.80961  -0.00014  -0.00544   0.00631   0.00111  -2.80850
   D160       2.02283   0.00000  -0.00168   0.00586   0.00377   2.02659
   D161      -0.59640   0.00026   0.00057  -0.00201  -0.00199  -0.59839
   D162      -0.63156   0.00002   0.02071   0.06165   0.08253  -0.54903
   D163       2.06095   0.00000   0.01954   0.06643   0.08602   2.14696
         Item               Value     Threshold  Converged?
 Maximum Force            0.001634     0.000450     NO 
 RMS     Force            0.000172     0.000300     YES
 Maximum Displacement     0.130724     0.001800     NO 
 RMS     Displacement     0.030769     0.001200     NO 
 Predicted change in Energy=-8.515033D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.125897   -2.738953    2.989649
      2          6           0       -2.475743   -3.579737    1.856082
      3          6           0       -1.228358   -2.934016    1.326903
      4          6           0       -1.003435   -2.190946    0.180282
      5          7           0       -0.021899   -2.876099    2.043964
      6          6           0        0.875343   -2.116131    1.341292
      7          7           0        0.306014   -1.675947    0.206711
      8          6           0       -4.581333    0.141406    0.967748
      9          6           0       -4.991392    0.956469   -0.279701
     10          6           0       -4.963567    0.124598   -1.590004
     11          6           0       -3.587005   -0.443359   -1.888071
     12          8           0       -2.637544    0.499868   -2.102592
     13          8           0       -3.330015   -1.674391   -1.902439
     14          6           0       -1.707036    4.105511    2.698096
     15          6           0       -1.660210    4.254813    1.153303
     16          6           0       -0.630332    3.358473    0.529451
     17          6           0       -0.733659    2.107537   -0.054301
     18          7           0        0.743788    3.646565    0.530195
     19          6           0        1.418884    2.593001   -0.027329
     20          7           0        0.547299    1.635128   -0.384151
     21          6           0        5.518460    0.094531    2.378218
     22          6           0        6.060612   -0.166105    0.953937
     23          6           0        4.952706   -0.300276   -0.055124
     24          6           0        3.587847   -0.112914    0.071424
     25          7           0        5.136964   -0.660750   -1.399512
     26          6           0        3.916784   -0.686462   -2.028413
     27          7           0        2.952136   -0.356744   -1.158193
     28         30           0        0.863861   -0.253607   -1.216963
     29          1           0       -4.049328   -3.218668    3.334076
     30          1           0       -3.373812   -1.734667    2.634629
     31          1           0       -2.457795   -2.641828    3.856130
     32          1           0       -3.181417   -3.680207    1.024850
     33          1           0       -2.266475   -4.595646    2.219503
     34          1           0       -1.679567   -2.019903   -0.647301
     35          1           0        0.156331   -3.332765    2.929739
     36          1           0        1.887333   -1.930381    1.660809
     37          1           0       -3.540920   -0.200216    0.889171
     38          1           0       -5.218784   -0.745363    1.081425
     39          1           0       -4.675374    0.744388    1.880785
     40          1           0       -6.008910    1.347616   -0.145952
     41          1           0       -4.328346    1.823946   -0.398881
     42          1           0       -5.663495   -0.714769   -1.525413
     43          1           0       -5.262851    0.765230   -2.429698
     44          1           0       -1.935854    3.071566    2.981142
     45          1           0       -2.481942    4.756041    3.119942
     46          1           0       -0.749688    4.381186    3.159505
     47          1           0       -2.639020    4.000899    0.731992
     48          1           0       -1.468747    5.303633    0.886184
     49          1           0       -1.624124    1.554258   -0.309303
     50          1           0        1.163056    4.503712    0.868780
     51          1           0        2.486808    2.564338   -0.166688
     52          1           0        4.936890    1.023485    2.420976
     53          1           0        4.885349   -0.732974    2.720624
     54          1           0        6.350510    0.192264    3.083608
     55          1           0        6.673987   -1.078580    0.956393
     56          1           0        6.729479    0.657415    0.663737
     57          1           0        3.032998    0.178215    0.947567
     58          1           0        6.026114   -0.873839   -1.836286
     59          1           0        3.774890   -0.942851   -3.066192
     60          8           0       -0.384035   -0.404606   -2.656235
     61          1           0       -0.434914   -1.099255   -3.335547
     62          1           0       -1.671577    0.125285   -2.405033
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723292      0.0966077      0.0849787
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3030.8133205640 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20115 LenP2D=   75836.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.001043   -0.000478   -0.003009 Ang=   0.37 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46713546     A.U. after   10 cycles
            NFock= 10  Conv=0.58D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20115 LenP2D=   75836.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000135683    0.000156600   -0.000025257
      3        6           0.000008065    0.000444979    0.000381605
      4        6           0.000152178   -0.000308761   -0.000277891
      5        7          -0.000120056   -0.000052846   -0.000082105
      6        6           0.000162301    0.000048793   -0.000035788
      7        7          -0.000309048   -0.000290783    0.000211512
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000144228   -0.000334388    0.000214798
     10        6          -0.000090067    0.000279507   -0.000290536
     11        6           0.000165122    0.000190751   -0.000118645
     12        8          -0.000163137    0.001913743   -0.000131834
     13        8          -0.000248429   -0.001090309    0.000339168
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000114164    0.000236079   -0.000107991
     16        6           0.000141147    0.000127158   -0.000162882
     17        6          -0.000311382   -0.000081267   -0.000078789
     18        7          -0.000000418   -0.000291194    0.000464796
     19        6          -0.000179908   -0.000075028    0.000215467
     20        7           0.000591021    0.000130566   -0.000420959
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000063900    0.000197207    0.000144104
     23        6          -0.000109440    0.000341134   -0.000175979
     24        6           0.000169400   -0.000287338    0.000297228
     25        7          -0.000146574   -0.000264842    0.000298183
     26        6           0.000115533   -0.000067100    0.000043495
     27        7          -0.000159978    0.000002654   -0.000401462
     28       30          -0.000012728    0.000402428    0.000273529
     29        1          -0.000123316   -0.000069540    0.000059492
     30        1          -0.000050829   -0.000055480    0.000057002
     31        1          -0.000017298   -0.000088926    0.000009628
     32        1          -0.000015200   -0.000042731    0.000044166
     33        1           0.000125111   -0.000041678    0.000022216
     34        1          -0.000096949    0.000108985    0.000109648
     35        1          -0.000006551   -0.000016371   -0.000008407
     36        1          -0.000049526   -0.000067866    0.000047251
     37        1           0.000186132   -0.000100455    0.000082054
     38        1           0.000036552    0.000100766   -0.000064682
     39        1           0.000034755    0.000105610   -0.000088336
     40        1          -0.000077663   -0.000047636    0.000131397
     41        1           0.000045275    0.000063526    0.000041290
     42        1          -0.000138659   -0.000011728    0.000077211
     43        1           0.000055422   -0.000078894    0.000116188
     44        1          -0.000070139   -0.000068060    0.000049191
     45        1           0.000002384    0.000006450    0.000024463
     46        1          -0.000071454    0.000020250    0.000039809
     47        1          -0.000011410   -0.000057328    0.000056951
     48        1           0.000005195   -0.000044291    0.000056200
     49        1          -0.000074231   -0.000092691    0.000037090
     50        1           0.000011663   -0.000031924    0.000019732
     51        1           0.000003422    0.000122938   -0.000205984
     52        1          -0.000076293    0.000060918    0.000038984
     53        1          -0.000081701   -0.000004855    0.000015791
     54        1          -0.000068820   -0.000013374   -0.000023551
     55        1          -0.000075525   -0.000125694    0.000098202
     56        1           0.000081574   -0.000089580   -0.000080963
     57        1           0.000059194    0.000074741   -0.000000013
     58        1          -0.000029114   -0.000022693   -0.000039813
     59        1           0.000005179    0.000256514   -0.000071894
     60        8          -0.001436522    0.000998995   -0.000313150
     61        1           0.000499598    0.000121192   -0.000257365
     62        1           0.001533406   -0.002343167    0.000070317
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002343167 RMS     0.000331706

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001477567 RMS     0.000155839
 Search for a local minimum.
 Step number  25 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25
 DE= -1.25D-04 DEPred=-8.52D-05 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 2.42D-01 DXNew= 2.8275D+00 7.2710D-01
 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  0
     Eigenvalues ---    0.00053   0.00162   0.00191   0.00200   0.00229
     Eigenvalues ---    0.00244   0.00251   0.00410   0.00465   0.00558
     Eigenvalues ---    0.00801   0.00939   0.01030   0.01203   0.01408
     Eigenvalues ---    0.01430   0.01489   0.01610   0.01778   0.01796
     Eigenvalues ---    0.01844   0.01895   0.01902   0.01942   0.01985
     Eigenvalues ---    0.02042   0.02079   0.02225   0.02270   0.02305
     Eigenvalues ---    0.02315   0.02420   0.02739   0.03315   0.03436
     Eigenvalues ---    0.03688   0.03851   0.03949   0.04132   0.04265
     Eigenvalues ---    0.04403   0.04468   0.04755   0.04923   0.05270
     Eigenvalues ---    0.05330   0.05355   0.05380   0.05396   0.05420
     Eigenvalues ---    0.05444   0.05468   0.05510   0.05519   0.05534
     Eigenvalues ---    0.05556   0.06493   0.08027   0.08429   0.09168
     Eigenvalues ---    0.09284   0.09344   0.09410   0.10427   0.10793
     Eigenvalues ---    0.11266   0.12227   0.12418   0.12624   0.12826
     Eigenvalues ---    0.12898   0.12974   0.13676   0.14852   0.15308
     Eigenvalues ---    0.15592   0.15919   0.15930   0.15970   0.15989
     Eigenvalues ---    0.15990   0.15994   0.15995   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16005   0.16014   0.16022
     Eigenvalues ---    0.16026   0.16033   0.16045   0.16052   0.16195
     Eigenvalues ---    0.16316   0.16835   0.17301   0.19865   0.20200
     Eigenvalues ---    0.21631   0.22006   0.22236   0.22437   0.22766
     Eigenvalues ---    0.22844   0.23015   0.23079   0.23515   0.23600
     Eigenvalues ---    0.24136   0.24417   0.24652   0.24960   0.25873
     Eigenvalues ---    0.26454   0.27085   0.27536   0.27850   0.27960
     Eigenvalues ---    0.29454   0.30812   0.31832   0.32024   0.32957
     Eigenvalues ---    0.33804   0.33850   0.33916   0.33928   0.33939
     Eigenvalues ---    0.33978   0.34011   0.34031   0.34055   0.34103
     Eigenvalues ---    0.34133   0.34162   0.34225   0.34230   0.34272
     Eigenvalues ---    0.34296   0.34314   0.34362   0.34370   0.34400
     Eigenvalues ---    0.34428   0.35112   0.35640   0.36128   0.36212
     Eigenvalues ---    0.36363   0.36410   0.36486   0.39190   0.39673
     Eigenvalues ---    0.39964   0.42876   0.42961   0.43113   0.45186
     Eigenvalues ---    0.45478   0.45520   0.45586   0.45626   0.45705
     Eigenvalues ---    0.46495   0.49898   0.50059   0.50247   0.54164
     Eigenvalues ---    0.54508   0.55377   0.57700   0.700641000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-2.62981917D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47634   -0.12025   -0.70304   -0.19862    0.54557
 Iteration  1 RMS(Cart)=  0.03899477 RMS(Int)=  0.00144683
 Iteration  2 RMS(Cart)=  0.00264844 RMS(Int)=  0.00028910
 Iteration  3 RMS(Cart)=  0.00001138 RMS(Int)=  0.00028890
 New curvilinear step failed, DQL= 2.29D-07 SP=-2.51D-02.
 ITry= 1 IFail=1 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03747966 RMS(Int)=  0.00131238
 Iteration  2 RMS(Cart)=  0.00239033 RMS(Int)=  0.00028377
 Iteration  3 RMS(Cart)=  0.00000880 RMS(Int)=  0.00028364
 New curvilinear step failed, DQL= 1.80D-07 SP=-2.42D-02.
 ITry= 2 IFail=1 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03601426 RMS(Int)=  0.00118563
 Iteration  2 RMS(Cart)=  0.00214282 RMS(Int)=  0.00027870
 Iteration  3 RMS(Cart)=  0.00000679 RMS(Int)=  0.00027862
 New curvilinear step failed, DQL= 1.40D-07 SP=-2.75D-02.
 ITry= 3 IFail=1 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03460775 RMS(Int)=  0.00106685
 Iteration  2 RMS(Cart)=  0.00190550 RMS(Int)=  0.00027386
 Iteration  3 RMS(Cart)=  0.00000526 RMS(Int)=  0.00027381
 New curvilinear step failed, DQL= 1.08D-07 SP=-2.66D-02.
 ITry= 4 IFail=1 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03327121 RMS(Int)=  0.00095618
 Iteration  2 RMS(Cart)=  0.00167781 RMS(Int)=  0.00026920
 Iteration  3 RMS(Cart)=  0.00000395 RMS(Int)=  0.00026918
 New curvilinear step failed, DQL= 5.18D-06 SP=-4.33D-04.
 ITry= 5 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03201641 RMS(Int)=  0.00085389
 Iteration  2 RMS(Cart)=  0.00145899 RMS(Int)=  0.00026470
 Iteration  3 RMS(Cart)=  0.00000261 RMS(Int)=  0.00026469
 New curvilinear step failed, DQL= 1.41D-05 SP=-1.10D-04.
 ITry= 6 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03085701 RMS(Int)=  0.00076031
 Iteration  2 RMS(Cart)=  0.00124970 RMS(Int)=  0.00026031
 Iteration  3 RMS(Cart)=  0.00000165 RMS(Int)=  0.00026031
 New curvilinear step failed, DQL= 1.43D-05 SP=-7.60D-05.
 ITry= 7 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02980690 RMS(Int)=  0.00067553
 Iteration  2 RMS(Cart)=  0.00105270 RMS(Int)=  0.00025602
 New curvilinear step failed, DQL= 2.27D-05 SP=-3.97D-03.
 ITry= 8 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02887818 RMS(Int)=  0.00059990
 Iteration  2 RMS(Cart)=  0.00087396 RMS(Int)=  0.00025179
 New curvilinear step failed, DQL= 1.33D-05 SP=-4.11D-02.
 ITry= 9 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02807819 RMS(Int)=  0.00053418
 Iteration  2 RMS(Cart)=  0.00072616 RMS(Int)=  0.00024761
 New curvilinear step failed, DQL= 7.33D-06 SP=-7.37D-02.
 ITry=10 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00827571 RMS(Int)=  0.01468800 XScale=  4.94967243
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00827604 RMS(Int)=  0.01090550 XScale=  2.45177680
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00827804 RMS(Int)=  0.00709327 XScale=  1.62313698
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00828493 RMS(Int)=  0.00334274 XScale=  1.21466763
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00831088 RMS(Int)=  0.00069098 XScale=  0.98177102
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00166218 RMS(Int)=  0.00264120 XScale=  1.16015981
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00166327 RMS(Int)=  0.00195562 XScale=  1.11125082
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00166475 RMS(Int)=  0.00129465 XScale=  1.06753807
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00166705 RMS(Int)=  0.00068286 XScale=  1.02898778
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00167239 RMS(Int)=  0.00030460 XScale=  0.99673960
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00033448 RMS(Int)=  0.00057245 XScale=  1.02239726
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00033458 RMS(Int)=  0.00046945 XScale=  1.01606655
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00033470 RMS(Int)=  0.00037896 XScale=  1.01004366
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00033487 RMS(Int)=  0.00031099 XScale=  1.00442728
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00033535 RMS(Int)=  0.00028207 XScale=  0.99951672
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00002023 RMS(Int)=  0.00028132 XScale=  1.00011843
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000035 RMS(Int)=  0.00028131 XScale=  1.00010703
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001863 RMS(Int)=  0.00002461 XScale=  5.05958725
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001863 RMS(Int)=  0.00001873 XScale=  2.52994412
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001863 RMS(Int)=  0.00001298 XScale=  1.68673541
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001864 RMS(Int)=  0.00000768 XScale=  1.26513567
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001865 RMS(Int)=  0.00000474 XScale=  1.01217772
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000474 XScale=  1.01219865
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00028  -0.00001   0.00000  -0.00001  -5.73882
    Y1       -5.51551  -0.00005  -0.00001   0.00000   0.00000  -5.51550
    Z1        5.47390   0.00025   0.00002   0.00000   0.00001   5.47391
    X8       -8.67310   0.00041   0.00003   0.00000   0.00001  -8.67309
    Y8       -0.03652  -0.00005   0.00000   0.00000  -0.00001  -0.03652
    Z8        1.84606   0.00010  -0.00002   0.00000  -0.00001   1.84605
   X14       -3.41501  -0.00023   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00006   0.00000   0.00000   0.00000   7.49807
   Z14        5.29475   0.00017   0.00001   0.00000   0.00001   5.29476
   X21       10.43327  -0.00031  -0.00001   0.00000   0.00000  10.43327
   Y21        0.31747   0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33661   0.00021  -0.00001   0.00000   0.00000   4.33660
    R1        2.93644  -0.00022   0.00162  -0.00058   0.00081   2.93725
    R2        2.07137   0.00015   0.00009   0.00054   0.00063   2.07200
    R3        2.06672  -0.00005   0.00004  -0.00027  -0.00023   2.06649
    R4        2.07576  -0.00001  -0.00019  -0.00017  -0.00036   2.07540
    R5        2.83645  -0.00004   0.00060  -0.00051  -0.00013   2.83632
    R6        2.06924  -0.00002   0.00007  -0.00020  -0.00013   2.06912
    R7        2.07693   0.00007  -0.00047   0.00023  -0.00024   2.07669
    R8        2.61677   0.00006   0.00044  -0.00015   0.00044   2.61721
    R9        2.65442  -0.00018  -0.00033  -0.00061  -0.00111   2.65331
   R10        2.65947   0.00002   0.00000  -0.00056  -0.00054   2.65893
   R11        2.04519   0.00000   0.00021   0.00019   0.00040   2.04559
   R12        2.58854  -0.00005   0.00011   0.00003  -0.00011   2.58843
   R13        1.91312   0.00000  -0.00003   0.00001  -0.00002   1.91310
   R14        2.53897   0.00006   0.00006   0.00025   0.00032   2.53929
   R15        2.03593  -0.00005  -0.00002  -0.00010  -0.00011   2.03581
   R16        3.94636   0.00038  -0.00038   0.00304   0.00263   3.94899
   R17        2.92059  -0.00026   0.00024  -0.00045  -0.00022   2.92037
   R18        2.07469   0.00020   0.00022   0.00008   0.00031   2.07500
   R19        2.07494  -0.00011  -0.00027  -0.00033  -0.00060   2.07434
   R20        2.07532  -0.00002  -0.00033  -0.00002  -0.00035   2.07497
   R21        2.93345   0.00011   0.00186   0.00166   0.00374   2.93718
   R22        2.07546   0.00008  -0.00034   0.00013  -0.00021   2.07524
   R23        2.07556   0.00007  -0.00012   0.00041   0.00029   2.07586
   R24        2.86986   0.00023  -0.00221   0.00143  -0.00071   2.86915
   R25        2.06889   0.00010  -0.00039   0.00034  -0.00005   2.06884
   R26        2.07446  -0.00015  -0.00051  -0.00073  -0.00124   2.07322
   R27        2.56138   0.00065   0.00031   0.00201   0.00203   2.56341
   R28        2.37662   0.00087   0.00051  -0.00023  -0.00009   2.37653
   R29        2.03957   0.00068  -0.00005   0.00117   0.00143   2.04100
   R30        6.20055   0.00023  -0.02105   0.08841   0.06733   6.26788
   R31        2.93417  -0.00006   0.00002  -0.00050  -0.00060   2.93357
   R32        2.07140   0.00009  -0.00009   0.00039   0.00030   2.07170
   R33        2.07149   0.00001  -0.00015  -0.00004  -0.00019   2.07130
   R34        2.07475  -0.00004   0.00026  -0.00015   0.00011   2.07486
   R35        2.83664   0.00009  -0.00050   0.00009  -0.00048   2.83617
   R36        2.07013   0.00000   0.00000  -0.00011  -0.00010   2.07003
   R37        2.07701  -0.00005  -0.00009  -0.00017  -0.00026   2.07675
   R38        2.61595   0.00016   0.00013   0.00029   0.00030   2.61624
   R39        2.65317  -0.00008  -0.00057  -0.00021  -0.00075   2.65242
   R40        2.65426   0.00030  -0.00068   0.00094   0.00018   2.65444
   R41        2.03887   0.00010   0.00053   0.00017   0.00069   2.03956
   R42        2.58871  -0.00008   0.00031  -0.00035   0.00000   2.58870
   R43        1.91332  -0.00002  -0.00001  -0.00011  -0.00012   1.91320
   R44        2.53850  -0.00011   0.00044  -0.00024   0.00020   2.53870
   R45        2.03591   0.00003  -0.00004  -0.00002  -0.00006   2.03586
   R46        3.94636  -0.00014  -0.00296   0.00057  -0.00248   3.94389
   R47        2.92171  -0.00019   0.00100  -0.00082   0.00034   2.92205
   R48        2.07268   0.00010  -0.00042   0.00028  -0.00014   2.07254
   R49        2.07254   0.00005  -0.00010   0.00013   0.00003   2.07257
   R50        2.06960  -0.00007   0.00005  -0.00019  -0.00013   2.06947
   R51        2.84318   0.00001  -0.00051   0.00040  -0.00033   2.84285
   R52        2.07771   0.00006  -0.00005   0.00015   0.00009   2.07780
   R53        2.07851   0.00000  -0.00029   0.00003  -0.00026   2.07825
   R54        2.61436  -0.00015   0.00023   0.00007  -0.00020   2.61416
   R55        2.65321  -0.00014  -0.00065  -0.00067  -0.00108   2.65213
   R56        2.65608   0.00029  -0.00166   0.00087  -0.00124   2.65485
   R57        2.03551  -0.00001   0.00001  -0.00010  -0.00009   2.03542
   R58        2.59452  -0.00008   0.00046  -0.00011   0.00064   2.59516
   R59        1.91485   0.00000  -0.00001  -0.00002  -0.00002   1.91483
   R60        2.53290  -0.00006   0.00002  -0.00015  -0.00017   2.53273
   R61        2.03780   0.00001  -0.00005   0.00000  -0.00004   2.03776
   R62        3.95264  -0.00007  -0.00038   0.00046  -0.00026   3.95238
   R63        3.61108   0.00014   0.00151   0.00198   0.00335   3.61444
   R64        1.83857   0.00005   0.00156  -0.00143   0.00017   1.83874
   R65        2.67358  -0.00148  -0.01058   0.00499  -0.00524   2.66834
    A1        1.92294  -0.00001   0.00003  -0.00041  -0.00038   1.92256
    A2        1.93361   0.00011  -0.00091   0.00107   0.00016   1.93376
    A3        1.94852  -0.00006  -0.00035  -0.00105  -0.00140   1.94712
    A4        1.88906  -0.00005   0.00029  -0.00045  -0.00016   1.88890
    A5        1.87888  -0.00001   0.00035  -0.00007   0.00028   1.87916
    A6        1.88888   0.00002   0.00065   0.00091   0.00156   1.89044
    A7        1.95210   0.00019  -0.00108   0.00083  -0.00054   1.95155
    A8        1.91111  -0.00002  -0.00048  -0.00014  -0.00045   1.91066
    A9        1.91622  -0.00006  -0.00092  -0.00039  -0.00132   1.91490
   A10        1.88327   0.00000  -0.00040   0.00150   0.00119   1.88446
   A11        1.93477  -0.00015   0.00223  -0.00211   0.00022   1.93499
   A12        1.86388   0.00003   0.00070   0.00035   0.00101   1.86489
   A13        2.28865   0.00012  -0.00268  -0.00024  -0.00249   2.28616
   A14        2.15501  -0.00017   0.00208   0.00039   0.00209   2.15710
   A15        1.83493   0.00007   0.00003   0.00038   0.00054   1.83547
   A16        1.90917  -0.00008  -0.00009  -0.00015  -0.00044   1.90873
   A17        2.23511  -0.00001   0.00017  -0.00027   0.00003   2.23513
   A18        2.13864   0.00009  -0.00005   0.00040   0.00049   2.13912
   A19        1.90033   0.00003   0.00004  -0.00022  -0.00023   1.90010
   A20        2.18862  -0.00003   0.00033  -0.00005   0.00031   2.18892
   A21        2.19416   0.00000  -0.00040   0.00025  -0.00013   2.19404
   A22        1.91494  -0.00002   0.00005  -0.00006   0.00009   1.91503
   A23        2.16372  -0.00008  -0.00003  -0.00030  -0.00039   2.16333
   A24        2.20432   0.00009  -0.00006   0.00031   0.00019   2.20451
   A25        1.86527   0.00000  -0.00003   0.00004   0.00001   1.86528
   A26        2.07714   0.00018   0.00416   0.00002   0.00496   2.08210
   A27        2.32628  -0.00019  -0.00378  -0.00090  -0.00534   2.32094
   A28        1.93667   0.00020  -0.00071   0.00148   0.00077   1.93744
   A29        1.93419  -0.00008  -0.00006   0.00018   0.00012   1.93430
   A30        1.93774  -0.00019   0.00038  -0.00153  -0.00114   1.93660
   A31        1.88207  -0.00003   0.00004   0.00000   0.00004   1.88211
   A32        1.88757  -0.00002   0.00066  -0.00077  -0.00011   1.88746
   A33        1.88351   0.00012  -0.00030   0.00064   0.00034   1.88385
   A34        1.97571   0.00022  -0.00011   0.00195   0.00233   1.97803
   A35        1.91276  -0.00021   0.00159  -0.00196  -0.00048   1.91228
   A36        1.92190  -0.00003  -0.00013   0.00032   0.00002   1.92192
   A37        1.88626   0.00001  -0.00148   0.00032  -0.00131   1.88495
   A38        1.89741  -0.00005  -0.00026   0.00007  -0.00034   1.89707
   A39        1.86629   0.00005   0.00039  -0.00084  -0.00039   1.86591
   A40        1.96312   0.00004  -0.00374  -0.00026  -0.00386   1.95926
   A41        1.92794  -0.00020  -0.00087  -0.00280  -0.00352   1.92441
   A42        1.90503   0.00009  -0.00108   0.00102  -0.00027   1.90476
   A43        1.88005   0.00013   0.00222   0.00094   0.00306   1.88311
   A44        1.89151  -0.00007   0.00184   0.00074   0.00256   1.89407
   A45        1.89468   0.00001   0.00191   0.00043   0.00234   1.89702
   A46        1.98860  -0.00019   0.00013  -0.00051  -0.00091   1.98769
   A47        2.15739  -0.00014   0.00133   0.00021   0.00174   2.15914
   A48        2.13674   0.00033  -0.00151   0.00010  -0.00111   2.13563
   A49        2.01504  -0.00036  -0.00644   0.00206  -0.00220   2.01283
   A50        1.58451  -0.00040   0.00199  -0.01168  -0.00989   1.57462
   A51        1.93254   0.00003  -0.00058   0.00083   0.00025   1.93279
   A52        1.92530  -0.00001  -0.00006  -0.00019  -0.00025   1.92505
   A53        1.94731   0.00008   0.00098   0.00076   0.00174   1.94905
   A54        1.88898  -0.00004   0.00015  -0.00039  -0.00024   1.88874
   A55        1.88635  -0.00002   0.00003   0.00012   0.00015   1.88650
   A56        1.88144  -0.00006  -0.00054  -0.00121  -0.00174   1.87969
   A57        1.95709  -0.00006  -0.00101   0.00001  -0.00105   1.95604
   A58        1.91071   0.00000  -0.00036  -0.00070  -0.00108   1.90963
   A59        1.91644  -0.00004   0.00079  -0.00021   0.00063   1.91707
   A60        1.89102   0.00003  -0.00127  -0.00135  -0.00261   1.88841
   A61        1.92761   0.00004   0.00155   0.00133   0.00291   1.93051
   A62        1.85809   0.00003   0.00032   0.00093   0.00124   1.85934
   A63        2.29648   0.00012  -0.00303   0.00048  -0.00268   2.29380
   A64        2.15165  -0.00014   0.00259  -0.00077   0.00194   2.15359
   A65        1.83248   0.00002   0.00029   0.00019   0.00048   1.83296
   A66        1.91229  -0.00015  -0.00016  -0.00020  -0.00033   1.91195
   A67        2.24551   0.00009  -0.00062   0.00012  -0.00051   2.24500
   A68        2.12317   0.00006   0.00080   0.00000   0.00079   2.12396
   A69        1.90107   0.00007  -0.00007  -0.00009  -0.00019   1.90088
   A70        2.18851  -0.00002   0.00060   0.00033   0.00093   2.18944
   A71        2.19336  -0.00005  -0.00039  -0.00035  -0.00074   2.19262
   A72        1.91428   0.00005  -0.00031   0.00057   0.00021   1.91449
   A73        2.16712  -0.00004  -0.00014  -0.00066  -0.00077   2.16634
   A74        2.20163  -0.00001   0.00044   0.00010   0.00057   2.20219
   A75        1.86452   0.00001   0.00023  -0.00041  -0.00016   1.86436
   A76        2.13659  -0.00016  -0.00149   0.00061  -0.00117   2.13543
   A77        2.28166   0.00015   0.00107  -0.00047   0.00077   2.28244
   A78        1.94402   0.00004  -0.00003   0.00012   0.00008   1.94410
   A79        1.94210   0.00002   0.00034   0.00016   0.00050   1.94260
   A80        1.91981   0.00003  -0.00076   0.00045  -0.00031   1.91950
   A81        1.89735  -0.00005   0.00074  -0.00065   0.00009   1.89744
   A82        1.87774  -0.00002   0.00064  -0.00003   0.00061   1.87835
   A83        1.88054  -0.00001  -0.00093  -0.00007  -0.00100   1.87954
   A84        1.95481   0.00001  -0.00126   0.00082  -0.00106   1.95375
   A85        1.91078  -0.00002  -0.00096  -0.00069  -0.00151   1.90927
   A86        1.90718   0.00002   0.00109   0.00004   0.00135   1.90853
   A87        1.91590  -0.00003  -0.00048  -0.00036  -0.00065   1.91525
   A88        1.91518   0.00001   0.00164   0.00017   0.00200   1.91718
   A89        1.85742   0.00001   0.00005  -0.00004  -0.00008   1.85734
   A90        2.28240   0.00005  -0.00307   0.00070  -0.00320   2.27920
   A91        2.17541  -0.00007   0.00296  -0.00052   0.00322   2.17863
   A92        1.82537   0.00002   0.00011  -0.00017  -0.00002   1.82535
   A93        1.92058  -0.00005  -0.00012   0.00026   0.00020   1.92077
   A94        2.23851  -0.00003  -0.00095  -0.00052  -0.00150   2.23701
   A95        2.12409   0.00008   0.00107   0.00026   0.00130   2.12539
   A96        1.90369   0.00011  -0.00003   0.00026   0.00013   1.90382
   A97        2.19184   0.00000   0.00027   0.00019   0.00049   2.19233
   A98        2.18763  -0.00010  -0.00021  -0.00042  -0.00061   2.18703
   A99        1.91517  -0.00003  -0.00063   0.00039  -0.00058   1.91459
   A100       2.16786   0.00003  -0.00029  -0.00008  -0.00020   2.16766
   A101       2.20013   0.00000   0.00094  -0.00032   0.00080   2.20092
   A102       1.85996  -0.00005   0.00069  -0.00071   0.00028   1.86024
   A103       2.05736   0.00000   0.00170   0.00211   0.00299   2.06034
   A104       2.36375   0.00005  -0.00466  -0.00106  -0.00405   2.35969
   A105       1.87930  -0.00011  -0.00072   0.00016  -0.00005   1.87925
   A106       1.78642   0.00003  -0.00261  -0.00176  -0.00551   1.78091
   A107       1.86002  -0.00002  -0.00052   0.00415   0.00385   1.86387
   A108       1.75660  -0.00002   0.00558  -0.00071   0.00501   1.76161
   A109       1.84714   0.00018   0.00262   0.00155   0.00364   1.85078
   A110       2.30400  -0.00008  -0.00411  -0.00322  -0.00629   2.29771
   A111       2.23503   0.00000  -0.00299  -0.00171  -0.00474   2.23029
   A112       2.01637  -0.00052  -0.00467   0.00033  -0.00496   2.01141
   A113       1.92174   0.00045   0.00174   0.00660   0.00977   1.93151
   A114       1.43673  -0.00009   0.00076  -0.02866  -0.02734   1.40939
   A115       3.03420   0.00045   0.00757   0.00668   0.01454   3.04874
    D1        3.11120   0.00008   0.00069   0.00367   0.00440   3.11560
    D2        1.02452  -0.00002   0.00217   0.00136   0.00355   1.02806
    D3       -1.01657  -0.00001   0.00214   0.00126   0.00335  -1.01322
    D4        1.02133   0.00008   0.00089   0.00381   0.00474   1.02607
    D5       -1.06535  -0.00002   0.00238   0.00150   0.00389  -1.06147
    D6       -3.10644  -0.00002   0.00234   0.00140   0.00369  -3.10275
    D7       -1.08525   0.00002   0.00092   0.00263   0.00359  -1.08165
    D8        3.11125  -0.00008   0.00241   0.00033   0.00274   3.11399
    D9        1.07017  -0.00008   0.00237   0.00022   0.00255   1.07272
   D10       -1.76788  -0.00015   0.00423   0.01541   0.01947  -1.74841
   D11        1.25482  -0.00002  -0.00082   0.02226   0.02126   1.27608
   D12        0.33512  -0.00006   0.00272   0.01672   0.01936   0.35448
   D13       -2.92537   0.00007  -0.00233   0.02357   0.02116  -2.90422
   D14        2.37040  -0.00010   0.00457   0.01685   0.02140   2.39180
   D15       -0.89009   0.00003  -0.00048   0.02370   0.02319  -0.86690
   D16        3.02521   0.00007  -0.00511   0.00351  -0.00152   3.02368
   D17       -0.14130   0.00015  -0.00044   0.00264   0.00216  -0.13914
   D18       -0.01371  -0.00003  -0.00090  -0.00241  -0.00319  -0.01690
   D19        3.10297   0.00005   0.00377  -0.00328   0.00049   3.10346
   D20       -3.04256  -0.00008   0.00544  -0.00171   0.00367  -3.03890
   D21        0.11182  -0.00006   0.00805  -0.00077   0.00726   0.11908
   D22        0.00634   0.00003   0.00130   0.00359   0.00485   0.01119
   D23       -3.12246   0.00004   0.00391   0.00453   0.00844  -3.11402
   D24        0.01623   0.00001   0.00017   0.00036   0.00038   0.01661
   D25       -2.96696   0.00005  -0.00190   0.00501   0.00300  -2.96396
   D26       -3.10210  -0.00006  -0.00420   0.00118  -0.00306  -3.10515
   D27        0.19790  -0.00002  -0.00627   0.00584  -0.00043   0.19747
   D28        0.00368  -0.00002  -0.00126  -0.00353  -0.00483  -0.00114
   D29       -3.11741   0.00000   0.00124  -0.00133   0.00003  -3.11738
   D30        3.13244  -0.00003  -0.00387  -0.00448  -0.00843   3.12401
   D31        0.01135  -0.00001  -0.00137  -0.00228  -0.00358   0.00777
   D32       -0.01205   0.00001   0.00067   0.00195   0.00273  -0.00932
   D33        2.93889   0.00002   0.00418  -0.00351   0.00108   2.93996
   D34        3.10845  -0.00002  -0.00190  -0.00032  -0.00228   3.10617
   D35       -0.22380  -0.00001   0.00161  -0.00578  -0.00393  -0.22773
   D36        1.63102  -0.00001   0.01046  -0.01749  -0.00703   1.62399
   D37       -2.80975  -0.00005   0.01536  -0.01890  -0.00371  -2.81347
   D38       -0.34432  -0.00016   0.00792  -0.02130  -0.01302  -0.35734
   D39       -1.30169   0.00000   0.00704  -0.01149  -0.00463  -1.30631
   D40        0.54072  -0.00004   0.01194  -0.01290  -0.00131   0.53941
   D41        3.00616  -0.00015   0.00451  -0.01530  -0.01061   2.99554
   D42        1.10553   0.00002   0.00851  -0.01015  -0.00165   1.10387
   D43       -3.07068   0.00004   0.00767  -0.00982  -0.00211  -3.07279
   D44       -1.02237  -0.00004   0.00901  -0.01183  -0.00285  -1.02523
   D45       -0.98493  -0.00002   0.00896  -0.01123  -0.00229  -0.98722
   D46        1.12204   0.00000   0.00812  -0.01091  -0.00274   1.11930
   D47       -3.11283  -0.00008   0.00946  -0.01292  -0.00349  -3.11632
   D48       -3.07791   0.00000   0.00912  -0.01114  -0.00204  -3.07995
   D49       -0.97094   0.00002   0.00828  -0.01082  -0.00249  -0.97343
   D50        1.07738  -0.00006   0.00962  -0.01283  -0.00324   1.07414
   D51       -1.04002  -0.00011   0.00222   0.00158   0.00381  -1.03621
   D52        1.06126  -0.00006   0.00192   0.00065   0.00267   1.06393
   D53       -3.14000  -0.00010   0.00306   0.00012   0.00324  -3.13676
   D54        3.12124   0.00000   0.00132   0.00258   0.00383   3.12507
   D55       -1.06067   0.00005   0.00102   0.00165   0.00269  -1.05798
   D56        1.02125   0.00001   0.00216   0.00111   0.00326   1.02452
   D57        1.10153  -0.00004   0.00180   0.00337   0.00516   1.10669
   D58       -3.08038   0.00001   0.00149   0.00243   0.00402  -3.07636
   D59       -0.99845  -0.00003   0.00263   0.00190   0.00459  -0.99386
   D60       -1.10156  -0.00017  -0.01307  -0.02049  -0.03322  -1.13478
   D61        2.00855  -0.00018  -0.01481  -0.02743  -0.04195   1.96660
   D62        3.05295  -0.00003  -0.01113  -0.01746  -0.02845   3.02450
   D63       -0.12012  -0.00004  -0.01287  -0.02440  -0.03718  -0.15730
   D64        1.00620  -0.00007  -0.01553  -0.01887  -0.03426   0.97195
   D65       -2.16687  -0.00009  -0.01728  -0.02580  -0.04299  -2.20985
   D66       -3.04812  -0.00014   0.00251  -0.00674  -0.00467  -3.05280
   D67        0.12453  -0.00012   0.00418   0.00010   0.00387   0.12840
   D68        2.91980  -0.00011  -0.00488   0.00218  -0.00300   2.91680
   D69       -0.25588  -0.00014  -0.00674  -0.00534  -0.01245  -0.26832
   D70       -1.33781   0.00005  -0.01755  -0.07885  -0.09642  -1.43423
   D71        0.79445  -0.00009   0.00074   0.02681   0.02781   0.82226
   D72       -1.02996  -0.00004   0.00483   0.00398   0.00881  -1.02115
   D73        1.06938  -0.00003   0.00232   0.00181   0.00413   1.07351
   D74        3.10336  -0.00002   0.00296   0.00241   0.00536   3.10872
   D75       -3.12058  -0.00001   0.00506   0.00405   0.00912  -3.11146
   D76       -1.02123   0.00000   0.00255   0.00189   0.00443  -1.01680
   D77        1.01274   0.00001   0.00318   0.00249   0.00567   1.01841
   D78        1.07186   0.00001   0.00513   0.00520   0.01034   1.08221
   D79       -3.11198   0.00002   0.00262   0.00304   0.00565  -3.10632
   D80       -1.07800   0.00003   0.00326   0.00363   0.00689  -1.07111
   D81        1.68705   0.00002   0.01292   0.04312   0.05600   1.74305
   D82       -1.36529   0.00007   0.01557   0.04487   0.06039  -1.30490
   D83       -0.42370   0.00004   0.01487   0.04490   0.05976  -0.36393
   D84        2.80715   0.00009   0.01753   0.04664   0.06415   2.87130
   D85       -2.45258  -0.00004   0.01437   0.04382   0.05818  -2.39440
   D86        0.77827   0.00001   0.01702   0.04557   0.06256   0.84083
   D87       -3.04990  -0.00006   0.00468  -0.00450   0.00010  -3.04980
   D88        0.16324  -0.00006   0.00422  -0.00323   0.00097   0.16422
   D89        0.01448  -0.00011   0.00250  -0.00605  -0.00360   0.01087
   D90       -3.05557  -0.00011   0.00205  -0.00478  -0.00273  -3.05830
   D91        3.06586   0.00013  -0.00496   0.00619   0.00126   3.06712
   D92       -0.09841  -0.00001   0.00030   0.00083   0.00112  -0.09729
   D93       -0.00665   0.00017  -0.00273   0.00751   0.00484  -0.00182
   D94        3.11226   0.00002   0.00253   0.00215   0.00470   3.11696
   D95       -0.01717   0.00001  -0.00138   0.00241   0.00107  -0.01610
   D96        3.09672  -0.00007  -0.00729  -0.00652  -0.01377   3.08295
   D97        3.05880   0.00001  -0.00102   0.00125   0.00021   3.05901
   D98       -0.11049  -0.00007  -0.00694  -0.00768  -0.01463  -0.12513
   D99       -0.00392  -0.00017   0.00199  -0.00635  -0.00439  -0.00831
   D100       3.11928  -0.00015   0.00182  -0.00573  -0.00397   3.11531
   D101      -3.12276  -0.00003  -0.00332  -0.00098  -0.00428  -3.12704
   D102       0.00044   0.00000  -0.00348  -0.00036  -0.00386  -0.00342
   D103       0.01275   0.00010  -0.00039   0.00245   0.00205   0.01479
   D104      -3.09799   0.00019   0.00640   0.01237   0.01865  -3.07934
   D105      -3.11000   0.00008  -0.00021   0.00182   0.00163  -3.10837
   D106       0.06245   0.00017   0.00658   0.01175   0.01823   0.08069
   D107      -1.13789  -0.00002  -0.01344  -0.01282  -0.02677  -1.16467
   D108      -3.00124  -0.00001  -0.01244  -0.01067  -0.02270  -3.02394
   D109       0.84608  -0.00001  -0.01318  -0.00727  -0.02067   0.82542
   D110       1.96871  -0.00012  -0.02103  -0.02409  -0.04557   1.92314
   D111       0.10536  -0.00011  -0.02003  -0.02195  -0.04150   0.06387
   D112      -2.33050  -0.00011  -0.02078  -0.01855  -0.03946  -2.36996
   D113      -1.05559  -0.00002   0.00370  -0.00532  -0.00163  -1.05722
   D114       3.09825   0.00002   0.00582  -0.00494   0.00094   3.09920
   D115       1.07034   0.00002   0.00569  -0.00453   0.00112   1.07146
   D116       1.06459  -0.00005   0.00486  -0.00595  -0.00111   1.06348
   D117      -1.06476  -0.00001   0.00698  -0.00557   0.00147  -1.06329
   D118      -3.09267  -0.00002   0.00685  -0.00516   0.00165  -3.09102
   D119      -3.13596  -0.00004   0.00342  -0.00564  -0.00224  -3.13820
   D120       1.01789   0.00001   0.00554  -0.00526   0.00034   1.01822
   D121      -1.01003   0.00000   0.00541  -0.00485   0.00052  -1.00951
   D122       0.11276  -0.00013  -0.03713  -0.03118  -0.06827   0.04449
   D123      -3.03431  -0.00007  -0.03015  -0.02765  -0.05770  -3.09201
   D124       2.23917  -0.00018  -0.03954  -0.03174  -0.07135   2.16782
   D125      -0.90790  -0.00011  -0.03256  -0.02821  -0.06078  -0.96868
   D126      -2.00857  -0.00017  -0.03881  -0.03190  -0.07066  -2.07923
   D127       1.12754  -0.00011  -0.03183  -0.02837  -0.06009   1.06745
   D128       3.14110  -0.00002   0.00544   0.00002   0.00557  -3.13652
   D129       0.00298   0.00001   0.00727  -0.00099   0.00626   0.00924
   D130       0.00416  -0.00007  -0.00053  -0.00298  -0.00341   0.00075
   D131      -3.13395  -0.00004   0.00131  -0.00400  -0.00272  -3.13667
   D132       3.14155   0.00011  -0.00650   0.00306  -0.00359   3.13796
   D133       0.00610  -0.00004  -0.01053  -0.00243  -0.01304  -0.00694
   D134      -0.00433   0.00016  -0.00106   0.00583   0.00469   0.00037
   D135      -3.13978   0.00001  -0.00510   0.00034  -0.00476   3.13865
   D136      -0.00249  -0.00004   0.00194  -0.00098   0.00088  -0.00161
   D137       3.07976  -0.00006  -0.01285   0.00367  -0.00936   3.07040
   D138       3.13589  -0.00007   0.00025  -0.00004   0.00024   3.13612
   D139      -0.06505  -0.00009  -0.01454   0.00461  -0.01001  -0.07505
   D140       0.00298  -0.00019   0.00235  -0.00676  -0.00439  -0.00141
   D141      -3.13164  -0.00016  -0.00137  -0.00630  -0.00760  -3.13923
   D142       3.13845  -0.00004   0.00638  -0.00128   0.00503  -3.13970
   D143       0.00383  -0.00002   0.00266  -0.00082   0.00182   0.00565
   D144      -0.00033   0.00014  -0.00260   0.00472   0.00215   0.00182
   D145      -3.06714   0.00017   0.01580  -0.00131   0.01457  -3.05257
   D146       3.13413   0.00011   0.00119   0.00424   0.00544   3.13956
   D147       0.06731   0.00015   0.01959  -0.00179   0.01785   0.08516
   D148      -1.01243   0.00000  -0.00372   0.00530   0.00166  -1.01076
   D149       0.92390  -0.00011  -0.00355   0.00475   0.00156   0.92546
   D150       3.06863   0.00009   0.00429   0.00374   0.00814   3.07676
   D151       2.04807  -0.00003  -0.02360   0.01174  -0.01195   2.03612
   D152      -2.29879  -0.00014  -0.02343   0.01118  -0.01206  -2.31084
   D153      -0.15406   0.00005  -0.01559   0.01017  -0.00548  -0.15954
   D154      -1.30247  -0.00011   0.01017  -0.01715  -0.00658  -1.30905
   D155       1.29927  -0.00016  -0.00141  -0.00324  -0.00356   1.29571
   D156       2.98343  -0.00006   0.01008  -0.01989  -0.00993   2.97350
   D157      -0.69802  -0.00012  -0.00150  -0.00597  -0.00691  -0.70493
   D158       0.87294  -0.00018   0.00113  -0.01785  -0.01689   0.85605
   D159      -2.80850  -0.00023  -0.01044  -0.00393  -0.01387  -2.82237
   D160       2.02659  -0.00040  -0.00779   0.00080  -0.00807   2.01853
   D161      -0.59839  -0.00011   0.00492  -0.01111  -0.00754  -0.60594
   D162      -0.54903   0.00018   0.02127   0.10906   0.13057  -0.41846
   D163       2.14696   0.00005   0.01111   0.11836   0.12949   2.27645
         Item               Value     Threshold  Converged?
 Maximum Force            0.001464     0.000450     NO 
 RMS     Force            0.000153     0.000300     YES
 Maximum Displacement     0.284549     0.001800     NO 
 RMS     Displacement     0.041384     0.001200     NO 
 Predicted change in Energy=-1.121236D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.096222   -2.735906    2.999127
      2          6           0       -2.433510   -3.590589    1.882767
      3          6           0       -1.193587   -2.939083    1.343438
      4          6           0       -0.983969   -2.198442    0.192073
      5          7           0        0.018517   -2.872196    2.048952
      6          6           0        0.902752   -2.104335    1.338530
      7          7           0        0.321058   -1.672648    0.206762
      8          6           0       -4.586518    0.117374    0.964268
      9          6           0       -4.993350    0.927223   -0.287479
     10          6           0       -4.956397    0.093652   -1.598820
     11          6           0       -3.575917   -0.471128   -1.882531
     12          8           0       -2.635519    0.474827   -2.129318
     13          8           0       -3.303856   -1.698534   -1.850442
     14          6           0       -1.755236    4.122578    2.670739
     15          6           0       -1.717646    4.238787    1.123172
     16          6           0       -0.669885    3.351996    0.516292
     17          6           0       -0.759603    2.110500   -0.089809
     18          7           0        0.704172    3.634122    0.565928
     19          6           0        1.392446    2.589007    0.008620
     20          7           0        0.529381    1.639668   -0.389702
     21          6           0        5.514801    0.191972    2.362533
     22          6           0        6.057367   -0.163892    0.958977
     23          6           0        4.953291   -0.290739   -0.054954
     24          6           0        3.589409   -0.096418    0.070484
     25          7           0        5.135698   -0.660297   -1.396527
     26          6           0        3.915809   -0.678596   -2.026988
     27          7           0        2.953060   -0.340554   -1.157996
     28         30           0        0.864621   -0.245603   -1.219766
     29          1           0       -4.011977   -3.223074    3.354478
     30          1           0       -3.360490   -1.743625    2.623137
     31          1           0       -2.428491   -2.611385    3.862139
     32          1           0       -3.137082   -3.716516    1.053309
     33          1           0       -2.211747   -4.595708    2.267761
     34          1           0       -1.669243   -2.033728   -0.629530
     35          1           0        0.209954   -3.330554    2.931077
     36          1           0        1.916090   -1.910894    1.648880
     37          1           0       -3.544774   -0.222105    0.892029
     38          1           0       -5.222231   -0.770177    1.078504
     39          1           0       -4.686137    0.724041    1.874045
     40          1           0       -6.013212    1.313964   -0.159837
     41          1           0       -4.333885    1.797847   -0.405004
     42          1           0       -5.656471   -0.745573   -1.534439
     43          1           0       -5.250857    0.733409   -2.440029
     44          1           0       -1.950671    3.088464    2.977783
     45          1           0       -2.549144    4.757543    3.080539
     46          1           0       -0.806859    4.439421    3.124309
     47          1           0       -2.690910    3.948866    0.712532
     48          1           0       -1.554541    5.285745    0.831608
     49          1           0       -1.644376    1.564581   -0.379655
     50          1           0        1.116493    4.482183    0.934420
     51          1           0        2.463847    2.560721   -0.100653
     52          1           0        4.981918    1.150519    2.354154
     53          1           0        4.836366   -0.584575    2.736131
     54          1           0        6.343618    0.279626    3.072926
     55          1           0        6.621310   -1.106194    1.013672
     56          1           0        6.772089    0.607923    0.638112
     57          1           0        3.037093    0.200544    0.946211
     58          1           0        6.024028   -0.876461   -1.833430
     59          1           0        3.773898   -0.933091   -3.065207
     60          8           0       -0.373110   -0.413021   -2.668327
     61          1           0       -0.404209   -1.107984   -3.348638
     62          1           0       -1.665547    0.097726   -2.418205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1724122      0.0967489      0.0850989
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.9450433920 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20118 LenP2D=   75860.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.002315    0.000134   -0.003542 Ang=   0.49 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46725068     A.U. after   11 cycles
            NFock= 11  Conv=0.51D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20118 LenP2D=   75860.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000137531    0.000235617    0.000315892
      3        6          -0.000315229    0.000076758   -0.000424067
      4        6           0.000219905   -0.000098505    0.000031501
      5        7          -0.000154609    0.000228034    0.000315515
      6        6           0.000528632   -0.000404100   -0.000335081
      7        7          -0.000111782    0.000104427    0.000428060
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000180815   -0.000400084   -0.000291097
     10        6          -0.000105458    0.000288276    0.000481669
     11        6           0.000678533    0.000975109    0.000290365
     12        8          -0.000717723    0.000840583    0.000120143
     13        8          -0.000794771   -0.001106452   -0.000007930
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000004593    0.000063355    0.000103920
     16        6          -0.000217476   -0.000482289    0.000169562
     17        6          -0.000338130    0.000284572   -0.000289633
     18        7           0.000122378    0.000055177   -0.000072894
     19        6          -0.000172531   -0.000295237    0.000501287
     20        7           0.000635140    0.000253726   -0.000368613
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000018868    0.000152850    0.000164287
     23        6          -0.000344808   -0.000124195    0.000315160
     24        6           0.000228064    0.000002590    0.000458123
     25        7           0.000054960    0.000307008   -0.000244533
     26        6           0.000393380   -0.000168425    0.000332874
     27        7          -0.000464623   -0.000080447   -0.000733243
     28       30          -0.000205457    0.000131891    0.000077890
     29        1           0.000015103    0.000023495    0.000006881
     30        1           0.000034983   -0.000039951    0.000104134
     31        1          -0.000010846    0.000042689    0.000092186
     32        1           0.000019392   -0.000026298    0.000007103
     33        1           0.000130798   -0.000168378   -0.000048390
     34        1          -0.000056370    0.000028072    0.000126926
     35        1          -0.000086547    0.000145505    0.000116967
     36        1          -0.000052956   -0.000086301    0.000017169
     37        1          -0.000013609   -0.000032262    0.000070239
     38        1          -0.000019012   -0.000062622   -0.000071684
     39        1           0.000006529    0.000142169    0.000023316
     40        1          -0.000132437    0.000001601    0.000089101
     41        1           0.000036129    0.000062995    0.000033110
     42        1          -0.000015413   -0.000120744   -0.000088203
     43        1          -0.000018369    0.000035445   -0.000039826
     44        1          -0.000040965    0.000021173    0.000031358
     45        1          -0.000041911    0.000031693    0.000046097
     46        1           0.000002463   -0.000020078    0.000000565
     47        1           0.000001365    0.000108444   -0.000084535
     48        1           0.000067538    0.000003119    0.000019860
     49        1           0.000066761   -0.000096954    0.000027126
     50        1          -0.000033772    0.000060518   -0.000066684
     51        1           0.000016522    0.000071925   -0.000192081
     52        1          -0.000104155    0.000057317   -0.000018409
     53        1          -0.000100199   -0.000028676    0.000027069
     54        1          -0.000043150   -0.000022419    0.000008282
     55        1           0.000024683   -0.000103090    0.000017161
     56        1          -0.000023211    0.000011744   -0.000069330
     57        1          -0.000002696    0.000104933   -0.000054189
     58        1          -0.000002056   -0.000076326   -0.000007302
     59        1          -0.000041941    0.000090788   -0.000034007
     60        8          -0.001095940    0.000699518    0.000295705
     61        1           0.000289027    0.000335123   -0.000197187
     62        1           0.001656040   -0.001787814   -0.000741426
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001787814 RMS     0.000319480

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001415342 RMS     0.000157408
 Search for a local minimum.
 Step number  26 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25   26
 DE= -1.15D-04 DEPred=-1.12D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 3.47D-01 DXNew= 2.8275D+00 1.0402D+00
 Trust test= 1.03D+00 RLast= 3.47D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  0
     Eigenvalues ---    0.00052   0.00163   0.00179   0.00199   0.00230
     Eigenvalues ---    0.00243   0.00251   0.00353   0.00468   0.00588
     Eigenvalues ---    0.00792   0.00939   0.01084   0.01212   0.01397
     Eigenvalues ---    0.01436   0.01505   0.01617   0.01776   0.01798
     Eigenvalues ---    0.01848   0.01894   0.01918   0.01944   0.01982
     Eigenvalues ---    0.02068   0.02129   0.02217   0.02276   0.02305
     Eigenvalues ---    0.02395   0.02426   0.02731   0.03343   0.03476
     Eigenvalues ---    0.03705   0.03854   0.03967   0.04138   0.04277
     Eigenvalues ---    0.04427   0.04470   0.04759   0.04931   0.05275
     Eigenvalues ---    0.05341   0.05354   0.05386   0.05389   0.05422
     Eigenvalues ---    0.05450   0.05467   0.05516   0.05535   0.05543
     Eigenvalues ---    0.05561   0.06505   0.08012   0.08450   0.09149
     Eigenvalues ---    0.09283   0.09332   0.09397   0.10438   0.10795
     Eigenvalues ---    0.11253   0.12226   0.12470   0.12612   0.12821
     Eigenvalues ---    0.12903   0.12949   0.13831   0.14876   0.15304
     Eigenvalues ---    0.15596   0.15920   0.15935   0.15965   0.15986
     Eigenvalues ---    0.15992   0.15994   0.15995   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16013   0.16020
     Eigenvalues ---    0.16024   0.16031   0.16050   0.16059   0.16191
     Eigenvalues ---    0.16320   0.16817   0.17338   0.19880   0.20188
     Eigenvalues ---    0.21504   0.21994   0.22233   0.22369   0.22793
     Eigenvalues ---    0.22886   0.23011   0.23076   0.23532   0.23608
     Eigenvalues ---    0.24142   0.24657   0.24845   0.25106   0.25755
     Eigenvalues ---    0.26450   0.27102   0.27546   0.27846   0.28203
     Eigenvalues ---    0.29451   0.30800   0.31840   0.32022   0.32933
     Eigenvalues ---    0.33808   0.33855   0.33916   0.33931   0.33943
     Eigenvalues ---    0.33983   0.34017   0.34028   0.34055   0.34104
     Eigenvalues ---    0.34133   0.34211   0.34224   0.34234   0.34277
     Eigenvalues ---    0.34303   0.34317   0.34365   0.34372   0.34407
     Eigenvalues ---    0.34464   0.35110   0.35652   0.36129   0.36211
     Eigenvalues ---    0.36364   0.36412   0.36485   0.39212   0.39667
     Eigenvalues ---    0.39966   0.42890   0.43000   0.43086   0.45217
     Eigenvalues ---    0.45481   0.45534   0.45587   0.45637   0.45811
     Eigenvalues ---    0.46469   0.49905   0.50056   0.50248   0.54167
     Eigenvalues ---    0.54542   0.55375   0.57700   0.700221000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.05555322D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.92876    0.46803   -0.39600   -0.24581    0.24502
 Iteration  1 RMS(Cart)=  0.02111769 RMS(Int)=  0.00015830
 Iteration  2 RMS(Cart)=  0.00024720 RMS(Int)=  0.00007212
 New curvilinear step failed, DQL= 5.82D-07 SP=-2.17D-02.
 ITry= 1 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01964888 RMS(Int)=  0.00014324
 Iteration  2 RMS(Cart)=  0.00021466 RMS(Int)=  0.00007274
 New curvilinear step failed, DQL= 4.03D-07 SP=-6.24D-02.
 ITry= 2 IFail=1 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01821803 RMS(Int)=  0.00013017
 Iteration  2 RMS(Cart)=  0.00018507 RMS(Int)=  0.00007327
 New curvilinear step failed, DQL= 2.73D-07 SP=-1.06D-01.
 ITry= 3 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01683539 RMS(Int)=  0.00011915
 Iteration  2 RMS(Cart)=  0.00015846 RMS(Int)=  0.00007368
 New curvilinear step failed, DQL= 1.79D-07 SP=-1.28D-01.
 ITry= 4 IFail=1 DXMaxC= 9.92D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01551345 RMS(Int)=  0.00011004
 Iteration  2 RMS(Cart)=  0.00013515 RMS(Int)=  0.00007398
 New curvilinear step failed, DQL= 1.17D-07 SP=-3.66D-02.
 ITry= 5 IFail=1 DXMaxC= 9.22D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01426985 RMS(Int)=  0.00010282
 Iteration  2 RMS(Cart)=  0.00011534 RMS(Int)=  0.00007415
 New curvilinear step failed, DQL= 8.36D-08 SP=-1.77D-01.
 ITry= 6 IFail=1 DXMaxC= 8.52D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01312669 RMS(Int)=  0.00009729
 Iteration  2 RMS(Cart)=  0.00009972 RMS(Int)=  0.00007418
 New curvilinear step failed, DQL= 5.91D-08 SP=-2.27D-01.
 ITry= 7 IFail=1 DXMaxC= 7.82D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01211273 RMS(Int)=  0.00009332
 Iteration  2 RMS(Cart)=  0.00008762 RMS(Int)=  0.00007406
 New curvilinear step failed, DQL= 5.03D-08 SP=-2.94D-01.
 ITry= 8 IFail=1 DXMaxC= 7.16D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01125417 RMS(Int)=  0.00009062
 Iteration  2 RMS(Cart)=  0.00007948 RMS(Int)=  0.00007379
 New curvilinear step failed, DQL= 5.02D-08 SP=-2.61D-01.
 ITry= 9 IFail=1 DXMaxC= 7.05D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01060239 RMS(Int)=  0.00008890
 Iteration  2 RMS(Cart)=  0.00007377 RMS(Int)=  0.00007337
 New curvilinear step failed, DQL= 5.67D-08 SP=-2.09D-01.
 ITry=10 IFail=1 DXMaxC= 6.94D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00424258 RMS(Int)=  0.00775218 XScale=  4.99525052
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00424266 RMS(Int)=  0.00580889 XScale=  2.49559473
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00424303 RMS(Int)=  0.00386428 XScale=  1.66281915
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00424410 RMS(Int)=  0.00192167 XScale=  1.24693993
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00424758 RMS(Int)=  0.00008754 XScale=  0.99831834
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00084952 RMS(Int)=  0.00153520 XScale=  1.18781920
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00084970 RMS(Int)=  0.00114951 XScale=  1.13412586
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00084995 RMS(Int)=  0.00076518 XScale=  1.08518031
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00085035 RMS(Int)=  0.00038435 XScale=  1.04044544
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00085124 RMS(Int)=  0.00007014 XScale=  0.99958945
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00001778 RMS(Int)=  0.00006911 XScale=  0.99999176
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000657 RMS(Int)=  0.00000831 XScale=  5.09854401
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73882  -0.00011  -0.00001   0.00000  -0.00009  -5.73891
    Y1       -5.51550   0.00020  -0.00001   0.00000   0.00001  -5.51549
    Z1        5.47391   0.00041   0.00001   0.00000   0.00003   5.47394
    X8       -8.67309   0.00003   0.00002   0.00000   0.00003  -8.67306
    Y8       -0.03652  -0.00006   0.00000   0.00000  -0.00002  -0.03654
    Z8        1.84605   0.00015  -0.00001   0.00000  -0.00004   1.84601
   X14       -3.41501  -0.00008   0.00000   0.00000   0.00000  -3.41502
   Y14        7.49807   0.00005   0.00000   0.00000  -0.00002   7.49805
   Z14        5.29476   0.00004   0.00001   0.00000   0.00003   5.29479
   X21       10.43327  -0.00042  -0.00001   0.00000   0.00007  10.43334
   Y21        0.31747   0.00006   0.00000   0.00000   0.00003   0.31750
   Z21        4.33660   0.00019  -0.00001   0.00000  -0.00002   4.33658
    R1        2.93725  -0.00030   0.00028  -0.00066  -0.00045   2.93680
    R2        2.07200  -0.00002   0.00012   0.00004   0.00016   2.07216
    R3        2.06649  -0.00008   0.00009  -0.00032  -0.00023   2.06626
    R4        2.07540   0.00007  -0.00006   0.00004  -0.00002   2.07538
    R5        2.83632  -0.00005   0.00014  -0.00009  -0.00004   2.83628
    R6        2.06912  -0.00002   0.00002  -0.00012  -0.00010   2.06902
    R7        2.07669   0.00017  -0.00005   0.00034   0.00028   2.07698
    R8        2.61721  -0.00014   0.00001  -0.00012  -0.00009   2.61712
    R9        2.65331   0.00010  -0.00021  -0.00001  -0.00027   2.65305
   R10        2.65893   0.00000  -0.00005  -0.00003  -0.00009   2.65884
   R11        2.04559  -0.00005   0.00004   0.00008   0.00011   2.04570
   R12        2.58843   0.00012   0.00019   0.00014   0.00026   2.58869
   R13        1.91310   0.00001  -0.00001   0.00001   0.00001   1.91310
   R14        2.53929   0.00012   0.00001   0.00017   0.00019   2.53947
   R15        2.03581  -0.00006  -0.00001  -0.00016  -0.00017   2.03564
   R16        3.94899   0.00029   0.00057   0.00204   0.00259   3.95157
   R17        2.92037  -0.00017   0.00009  -0.00059  -0.00049   2.91988
   R18        2.07500  -0.00001   0.00013  -0.00003   0.00010   2.07510
   R19        2.07434   0.00006   0.00002  -0.00008  -0.00005   2.07428
   R20        2.07497   0.00009  -0.00012   0.00021   0.00009   2.07506
   R21        2.93718  -0.00037   0.00052  -0.00041   0.00016   2.93734
   R22        2.07524   0.00014   0.00001   0.00018   0.00020   2.07544
   R23        2.07586   0.00007   0.00000   0.00033   0.00034   2.07619
   R24        2.86915   0.00010  -0.00022   0.00014  -0.00005   2.86910
   R25        2.06884   0.00010  -0.00007   0.00020   0.00013   2.06896
   R26        2.07322   0.00006  -0.00012  -0.00022  -0.00034   2.07288
   R27        2.56341  -0.00013  -0.00018   0.00066   0.00041   2.56381
   R28        2.37653   0.00078   0.00058   0.00026   0.00077   2.37730
   R29        2.04100   0.00087   0.00310  -0.00122   0.00191   2.04290
   R30        6.26788   0.00046  -0.01854   0.05983   0.04136   6.30924
   R31        2.93357   0.00004  -0.00031   0.00041   0.00006   2.93364
   R32        2.07170  -0.00001   0.00002   0.00002   0.00004   2.07173
   R33        2.07130   0.00007   0.00000   0.00007   0.00007   2.07138
   R34        2.07486   0.00000   0.00003   0.00002   0.00005   2.07491
   R35        2.83617   0.00007  -0.00015   0.00017   0.00003   2.83620
   R36        2.07003   0.00000   0.00002  -0.00011  -0.00009   2.06994
   R37        2.07675   0.00001   0.00001  -0.00009  -0.00009   2.07666
   R38        2.61624  -0.00005   0.00008  -0.00001   0.00008   2.61632
   R39        2.65242   0.00012  -0.00018   0.00012  -0.00007   2.65235
   R40        2.65444   0.00030  -0.00005   0.00087   0.00083   2.65527
   R41        2.03956  -0.00001   0.00022   0.00005   0.00027   2.03983
   R42        2.58870  -0.00008   0.00009  -0.00032  -0.00024   2.58846
   R43        1.91320   0.00001   0.00000  -0.00004  -0.00004   1.91316
   R44        2.53870  -0.00022   0.00016  -0.00040  -0.00023   2.53847
   R45        2.03586   0.00004  -0.00002   0.00004   0.00002   2.03588
   R46        3.94389  -0.00011  -0.00064   0.00046  -0.00017   3.94372
   R47        2.92205  -0.00023   0.00031  -0.00070  -0.00035   2.92170
   R48        2.07254   0.00010  -0.00011   0.00021   0.00010   2.07264
   R49        2.07257   0.00009   0.00001   0.00017   0.00018   2.07275
   R50        2.06947  -0.00003   0.00001  -0.00012  -0.00011   2.06936
   R51        2.84285   0.00010  -0.00011   0.00022   0.00005   2.84290
   R52        2.07780   0.00010   0.00004   0.00019   0.00023   2.07803
   R53        2.07825   0.00001   0.00000  -0.00006  -0.00006   2.07819
   R54        2.61416  -0.00001   0.00029  -0.00018  -0.00003   2.61413
   R55        2.65213   0.00013  -0.00044   0.00021  -0.00019   2.65194
   R56        2.65485   0.00056  -0.00036   0.00119   0.00072   2.65557
   R57        2.03542  -0.00002  -0.00002  -0.00005  -0.00008   2.03534
   R58        2.59516  -0.00013   0.00028  -0.00049  -0.00014   2.59501
   R59        1.91483   0.00002   0.00003  -0.00002   0.00001   1.91484
   R60        2.53273   0.00005  -0.00005   0.00006   0.00001   2.53274
   R61        2.03776   0.00002  -0.00005   0.00008   0.00003   2.03779
   R62        3.95238   0.00001  -0.00045   0.00106   0.00052   3.95290
   R63        3.61444   0.00020   0.00106   0.00015   0.00120   3.61563
   R64        1.83874  -0.00003   0.00003   0.00004   0.00002   1.83875
   R65        2.66834  -0.00142  -0.00570   0.00126  -0.00440   2.66395
    A1        1.92256   0.00000   0.00020  -0.00023  -0.00003   1.92253
    A2        1.93376   0.00009  -0.00005   0.00036   0.00031   1.93407
    A3        1.94712   0.00008  -0.00028   0.00013  -0.00015   1.94697
    A4        1.88890  -0.00003  -0.00011  -0.00009  -0.00020   1.88870
    A5        1.87916  -0.00005  -0.00007   0.00002  -0.00005   1.87911
    A6        1.89044  -0.00009   0.00031  -0.00021   0.00010   1.89054
    A7        1.95155   0.00013  -0.00008   0.00069   0.00049   1.95204
    A8        1.91066   0.00000  -0.00015   0.00034   0.00025   1.91091
    A9        1.91490   0.00004  -0.00017  -0.00006  -0.00022   1.91468
   A10        1.88446  -0.00004   0.00007   0.00041   0.00052   1.88498
   A11        1.93499  -0.00013   0.00020  -0.00117  -0.00094   1.93405
   A12        1.86489  -0.00001   0.00013  -0.00022  -0.00010   1.86479
   A13        2.28616   0.00029  -0.00085   0.00085   0.00012   2.28628
   A14        2.15710  -0.00027   0.00076  -0.00062   0.00006   2.15716
   A15        1.83547  -0.00002  -0.00005  -0.00002  -0.00002   1.83545
   A16        1.90873   0.00008   0.00018  -0.00007   0.00004   1.90877
   A17        2.23513  -0.00012  -0.00030  -0.00034  -0.00060   2.23453
   A18        2.13912   0.00004   0.00012   0.00040   0.00057   2.13969
   A19        1.90010   0.00003   0.00000   0.00025   0.00022   1.90032
   A20        2.18892  -0.00004   0.00001  -0.00019  -0.00018   2.18874
   A21        2.19404   0.00001  -0.00002  -0.00011  -0.00013   2.19391
   A22        1.91503  -0.00010   0.00005  -0.00043  -0.00036   1.91467
   A23        2.16333  -0.00002  -0.00009  -0.00016  -0.00027   2.16306
   A24        2.20451   0.00013   0.00004   0.00065   0.00068   2.20519
   A25        1.86528   0.00001  -0.00016   0.00026   0.00010   1.86539
   A26        2.08210  -0.00003   0.00109  -0.00111   0.00019   2.08229
   A27        2.32094   0.00002  -0.00082   0.00097  -0.00004   2.32090
   A28        1.93744   0.00014   0.00038   0.00091   0.00129   1.93873
   A29        1.93430  -0.00006  -0.00001  -0.00018  -0.00019   1.93411
   A30        1.93660  -0.00015  -0.00024  -0.00096  -0.00121   1.93539
   A31        1.88211  -0.00003  -0.00005  -0.00024  -0.00030   1.88182
   A32        1.88746  -0.00001  -0.00006  -0.00016  -0.00022   1.88724
   A33        1.88385   0.00011  -0.00002   0.00065   0.00064   1.88449
   A34        1.97803   0.00012   0.00067   0.00097   0.00174   1.97977
   A35        1.91228  -0.00010   0.00015  -0.00103  -0.00092   1.91137
   A36        1.92192  -0.00004  -0.00006   0.00020   0.00012   1.92204
   A37        1.88495  -0.00001  -0.00047  -0.00044  -0.00094   1.88401
   A38        1.89707  -0.00001  -0.00047   0.00071   0.00020   1.89727
   A39        1.86591   0.00003   0.00015  -0.00049  -0.00032   1.86558
   A40        1.95926   0.00008  -0.00114  -0.00067  -0.00171   1.95755
   A41        1.92441   0.00004  -0.00055  -0.00022  -0.00077   1.92364
   A42        1.90476   0.00000  -0.00073   0.00050  -0.00026   1.90450
   A43        1.88311  -0.00009   0.00105  -0.00041   0.00060   1.88371
   A44        1.89407  -0.00002   0.00060   0.00057   0.00112   1.89520
   A45        1.89702  -0.00001   0.00089   0.00025   0.00115   1.89817
   A46        1.98769   0.00002   0.00000  -0.00091  -0.00096   1.98673
   A47        2.15914  -0.00036   0.00032  -0.00117  -0.00084   2.15830
   A48        2.13563   0.00034  -0.00030   0.00218   0.00191   2.13754
   A49        2.01283   0.00015  -0.00204   0.00355   0.00176   2.01459
   A50        1.57462  -0.00052   0.00248  -0.00877  -0.00616   1.56846
   A51        1.93279   0.00004  -0.00026   0.00057   0.00031   1.93310
   A52        1.92505   0.00002  -0.00011   0.00014   0.00003   1.92508
   A53        1.94905   0.00000   0.00026   0.00037   0.00063   1.94968
   A54        1.88874  -0.00004  -0.00002  -0.00031  -0.00033   1.88840
   A55        1.88650  -0.00001   0.00029  -0.00022   0.00006   1.88656
   A56        1.87969  -0.00001  -0.00016  -0.00061  -0.00077   1.87893
   A57        1.95604   0.00001  -0.00070   0.00080   0.00013   1.95616
   A58        1.90963   0.00003  -0.00030   0.00074   0.00044   1.91006
   A59        1.91707   0.00002   0.00015  -0.00034  -0.00021   1.91686
   A60        1.88841   0.00003  -0.00001  -0.00042  -0.00045   1.88797
   A61        1.93051  -0.00007   0.00055  -0.00045   0.00010   1.93061
   A62        1.85934  -0.00002   0.00036  -0.00037  -0.00001   1.85933
   A63        2.29380   0.00041  -0.00081   0.00174   0.00095   2.29475
   A64        2.15359  -0.00038   0.00064  -0.00150  -0.00089   2.15270
   A65        1.83296  -0.00002   0.00015   0.00003   0.00018   1.83313
   A66        1.91195  -0.00011  -0.00011  -0.00028  -0.00038   1.91157
   A67        2.24500   0.00016  -0.00023   0.00066   0.00043   2.24543
   A68        2.12396  -0.00004   0.00044  -0.00017   0.00026   2.12422
   A69        1.90088   0.00006  -0.00005   0.00007   0.00002   1.90090
   A70        2.18944  -0.00006   0.00015  -0.00001   0.00014   2.18958
   A71        2.19262   0.00000  -0.00004  -0.00008  -0.00012   2.19250
   A72        1.91449  -0.00001  -0.00003   0.00021   0.00020   1.91469
   A73        2.16634   0.00003  -0.00015  -0.00017  -0.00032   2.16602
   A74        2.20219  -0.00002   0.00014  -0.00009   0.00004   2.20224
   A75        1.86436   0.00007   0.00003  -0.00007  -0.00006   1.86430
   A76        2.13543  -0.00021  -0.00063   0.00073   0.00011   2.13554
   A77        2.28244   0.00014   0.00054  -0.00087  -0.00042   2.28201
   A78        1.94410  -0.00003   0.00015  -0.00022  -0.00007   1.94403
   A79        1.94260   0.00002   0.00021   0.00013   0.00034   1.94295
   A80        1.91950   0.00006  -0.00014   0.00049   0.00035   1.91984
   A81        1.89744  -0.00004   0.00006  -0.00067  -0.00062   1.89683
   A82        1.87835   0.00001  -0.00008   0.00058   0.00050   1.87885
   A83        1.87954  -0.00002  -0.00022  -0.00030  -0.00052   1.87902
   A84        1.95375   0.00015  -0.00018   0.00085   0.00051   1.95427
   A85        1.90927  -0.00005  -0.00040  -0.00021  -0.00059   1.90868
   A86        1.90853   0.00000   0.00046   0.00024   0.00076   1.90929
   A87        1.91525  -0.00004  -0.00036  -0.00010  -0.00041   1.91484
   A88        1.91718  -0.00009   0.00054  -0.00078  -0.00019   1.91698
   A89        1.85734   0.00003  -0.00005  -0.00005  -0.00011   1.85723
   A90        2.27920   0.00036  -0.00068   0.00107   0.00018   2.27938
   A91        2.17863  -0.00037   0.00074  -0.00117  -0.00023   2.17840
   A92        1.82535   0.00001  -0.00005   0.00011   0.00006   1.82541
   A93        1.92077  -0.00004   0.00030  -0.00035   0.00000   1.92077
   A94        2.23701   0.00005  -0.00038   0.00013  -0.00027   2.23675
   A95        2.12539  -0.00001   0.00008   0.00020   0.00026   2.12565
   A96        1.90382   0.00005  -0.00021   0.00027   0.00003   1.90385
   A97        2.19233  -0.00001   0.00011   0.00020   0.00032   2.19265
   A98        2.18703  -0.00004   0.00011  -0.00046  -0.00034   2.18669
   A99        1.91459   0.00014   0.00034   0.00002   0.00029   1.91488
   A100       2.16766  -0.00002  -0.00029   0.00013  -0.00014   2.16753
   A101       2.20092  -0.00012  -0.00004  -0.00014  -0.00015   2.20077
   A102       1.86024  -0.00016  -0.00038  -0.00005  -0.00039   1.85985
   A103       2.06034  -0.00024   0.00023   0.00000  -0.00010   2.06025
   A104       2.35969   0.00040  -0.00026   0.00061   0.00070   2.36039
   A105       1.87925  -0.00007  -0.00021   0.00099   0.00099   1.88024
   A106       1.78091  -0.00017  -0.00105  -0.00027  -0.00164   1.77927
   A107       1.86387   0.00024  -0.00041   0.00206   0.00170   1.86557
   A108       1.76161  -0.00007   0.00120  -0.00237  -0.00116   1.76045
   A109       1.85078  -0.00004   0.00075   0.00042   0.00103   1.85181
   A110       2.29771   0.00007  -0.00029  -0.00063  -0.00067   2.29703
   A111       2.23029   0.00039  -0.00138  -0.00028  -0.00160   2.22870
   A112       2.01141  -0.00019  -0.00037   0.00059   0.00026   2.01167
   A113       1.93151  -0.00011  -0.00057   0.00478   0.00430   1.93581
   A114       1.40939   0.00024   0.00497  -0.01655  -0.01154   1.39785
   A115       3.04874  -0.00016   0.00043   0.00070   0.00123   3.04997
    D1        3.11560   0.00002   0.00095  -0.00177  -0.00081   3.11479
    D2        1.02806  -0.00001   0.00099  -0.00294  -0.00194   1.02612
    D3       -1.01322  -0.00003   0.00102  -0.00283  -0.00183  -1.01505
    D4        1.02607   0.00001   0.00099  -0.00174  -0.00074   1.02532
    D5       -1.06147  -0.00002   0.00103  -0.00291  -0.00187  -1.06334
    D6       -3.10275  -0.00004   0.00106  -0.00281  -0.00176  -3.10451
    D7       -1.08165   0.00001   0.00081  -0.00181  -0.00099  -1.08264
    D8        3.11399  -0.00002   0.00086  -0.00298  -0.00211   3.11188
    D9        1.07272  -0.00004   0.00088  -0.00287  -0.00201   1.07071
   D10       -1.74841  -0.00004   0.00014   0.00709   0.00719  -1.74121
   D11        1.27608  -0.00004  -0.00029   0.00979   0.00945   1.28553
   D12        0.35448   0.00002  -0.00004   0.00820   0.00814   0.36262
   D13       -2.90422   0.00001  -0.00047   0.01090   0.01040  -2.89381
   D14        2.39180  -0.00008   0.00028   0.00752   0.00781   2.39960
   D15       -0.86690  -0.00009  -0.00015   0.01022   0.01007  -0.85683
   D16        3.02368   0.00007   0.00055   0.00287   0.00342   3.02711
   D17       -0.13914   0.00009   0.00107   0.00252   0.00357  -0.13557
   D18       -0.01690   0.00009   0.00086   0.00059   0.00147  -0.01543
   D19        3.10346   0.00012   0.00138   0.00023   0.00161   3.10508
   D20       -3.03890  -0.00023  -0.00032  -0.00580  -0.00615  -3.04504
   D21        0.11908  -0.00011   0.00101  -0.00238  -0.00138   0.11770
   D22        0.01119  -0.00021  -0.00074  -0.00362  -0.00437   0.00682
   D23       -3.11402  -0.00009   0.00059  -0.00020   0.00039  -3.11363
   D24        0.01661   0.00006  -0.00067   0.00269   0.00198   0.01859
   D25       -2.96396   0.00003  -0.00129   0.00192   0.00058  -2.96337
   D26       -3.10515   0.00004  -0.00116   0.00303   0.00186  -3.10329
   D27        0.19747   0.00001  -0.00177   0.00226   0.00047   0.19794
   D28       -0.00114   0.00025   0.00035   0.00550   0.00583   0.00469
   D29       -3.11738   0.00009   0.00065   0.00297   0.00365  -3.11373
   D30        3.12401   0.00014  -0.00099   0.00207   0.00105   3.12505
   D31        0.00777  -0.00003  -0.00069  -0.00046  -0.00114   0.00663
   D32       -0.00932  -0.00019   0.00020  -0.00499  -0.00477  -0.01409
   D33        2.93996  -0.00016   0.00120  -0.00437  -0.00307   2.93689
   D34        3.10617  -0.00002  -0.00012  -0.00241  -0.00254   3.10363
   D35       -0.22773   0.00001   0.00088  -0.00178  -0.00084  -0.22857
   D36        1.62399   0.00003   0.00401  -0.01417  -0.01015   1.61384
   D37       -2.81347  -0.00013   0.00486  -0.01656  -0.01175  -2.82522
   D38       -0.35734   0.00000   0.00341  -0.01610  -0.01262  -0.36995
   D39       -1.30631  -0.00001   0.00304  -0.01501  -0.01200  -1.31832
   D40        0.53941  -0.00017   0.00389  -0.01740  -0.01361   0.52580
   D41        2.99554  -0.00004   0.00244  -0.01694  -0.01447   2.98107
   D42        1.10387   0.00003  -0.00102   0.00499   0.00397   1.10785
   D43       -3.07279   0.00002  -0.00107   0.00434   0.00328  -3.06952
   D44       -1.02523  -0.00002  -0.00083   0.00325   0.00241  -1.02282
   D45       -0.98722   0.00002  -0.00120   0.00482   0.00362  -0.98360
   D46        1.11930   0.00002  -0.00125   0.00416   0.00293   1.12222
   D47       -3.11632  -0.00003  -0.00101   0.00308   0.00206  -3.11426
   D48       -3.07995   0.00001  -0.00101   0.00475   0.00375  -3.07620
   D49       -0.97343   0.00001  -0.00106   0.00410   0.00305  -0.97038
   D50        1.07414  -0.00003  -0.00082   0.00301   0.00218   1.07632
   D51       -1.03621  -0.00001   0.00268   0.00161   0.00427  -1.03195
   D52        1.06393  -0.00005   0.00286   0.00048   0.00335   1.06728
   D53       -3.13676  -0.00004   0.00317   0.00097   0.00413  -3.13264
   D54        3.12507   0.00005   0.00239   0.00260   0.00497   3.13004
   D55       -1.05798   0.00001   0.00257   0.00148   0.00406  -1.05392
   D56        1.02452   0.00002   0.00288   0.00197   0.00483   1.02935
   D57        1.10669   0.00002   0.00272   0.00304   0.00575   1.11244
   D58       -3.07636  -0.00002   0.00290   0.00192   0.00484  -3.07152
   D59       -0.99386  -0.00001   0.00320   0.00241   0.00561  -0.98825
   D60       -1.13478  -0.00011  -0.00690  -0.01836  -0.02523  -1.16000
   D61        1.96660   0.00003  -0.00642  -0.01557  -0.02197   1.94464
   D62        3.02450  -0.00015  -0.00621  -0.01738  -0.02358   3.00092
   D63       -0.15730  -0.00001  -0.00573  -0.01460  -0.02032  -0.17763
   D64        0.97195  -0.00008  -0.00812  -0.01776  -0.02588   0.94607
   D65       -2.20985   0.00006  -0.00765  -0.01498  -0.02262  -2.23247
   D66       -3.05280  -0.00004  -0.00061  -0.00345  -0.00417  -3.05697
   D67        0.12840  -0.00016  -0.00109  -0.00610  -0.00732   0.12108
   D68        2.91680   0.00011   0.00067   0.00154   0.00206   2.91886
   D69       -0.26832   0.00026   0.00120   0.00447   0.00552  -0.26280
   D70       -1.43423  -0.00021   0.00155  -0.05995  -0.05859  -1.49282
   D71        0.82226  -0.00037  -0.00543   0.00767   0.00214   0.82441
   D72       -1.02115  -0.00007   0.00247  -0.00262  -0.00016  -1.02131
   D73        1.07351   0.00000   0.00179  -0.00214  -0.00034   1.07316
   D74        3.10872   0.00000   0.00214  -0.00236  -0.00022   3.10850
   D75       -3.11146  -0.00006   0.00274  -0.00269   0.00003  -3.11143
   D76       -1.01680   0.00001   0.00205  -0.00221  -0.00015  -1.01696
   D77        1.01841   0.00001   0.00240  -0.00243  -0.00003   1.01838
   D78        1.08221  -0.00006   0.00284  -0.00227   0.00057   1.08277
   D79       -3.10632   0.00001   0.00215  -0.00178   0.00038  -3.10595
   D80       -1.07111   0.00001   0.00250  -0.00200   0.00050  -1.07061
   D81        1.74305   0.00000  -0.00050   0.02544   0.02497   1.76802
   D82       -1.30490  -0.00008  -0.00010   0.02097   0.02088  -1.28402
   D83       -0.36393  -0.00007   0.00033   0.02430   0.02464  -0.33929
   D84        2.87130  -0.00014   0.00073   0.01983   0.02056   2.89186
   D85       -2.39440  -0.00002  -0.00039   0.02524   0.02486  -2.36954
   D86        0.84083  -0.00010   0.00001   0.02077   0.02078   0.86161
   D87       -3.04980   0.00006   0.00213  -0.00096   0.00111  -3.04869
   D88        0.16422  -0.00007   0.00048  -0.00433  -0.00386   0.16036
   D89        0.01087   0.00010   0.00181   0.00282   0.00459   0.01546
   D90       -3.05830  -0.00002   0.00016  -0.00056  -0.00038  -3.05867
   D91        3.06712  -0.00001  -0.00294   0.00125  -0.00166   3.06546
   D92       -0.09729  -0.00001  -0.00046   0.00049   0.00004  -0.09725
   D93       -0.00182  -0.00009  -0.00258  -0.00232  -0.00488  -0.00669
   D94        3.11696  -0.00010  -0.00010  -0.00308  -0.00318   3.11378
   D95       -0.01610  -0.00008  -0.00038  -0.00231  -0.00266  -0.01875
   D96        3.08295  -0.00015  -0.00312  -0.00709  -0.01014   3.07282
   D97        3.05901   0.00005   0.00110   0.00083   0.00191   3.06092
   D98       -0.12513  -0.00002  -0.00164  -0.00395  -0.00556  -0.13069
   D99       -0.00831   0.00004   0.00246   0.00096   0.00342  -0.00490
   D100       3.11531  -0.00003   0.00090  -0.00150  -0.00063   3.11468
   D101      -3.12704   0.00005  -0.00003   0.00172   0.00171  -3.12532
   D102      -0.00342  -0.00002  -0.00159  -0.00074  -0.00233  -0.00575
   D103       0.01479   0.00002  -0.00128   0.00080  -0.00049   0.01430
   D104      -3.07934   0.00011   0.00181   0.00608   0.00783  -3.07151
   D105      -3.10837   0.00010   0.00033   0.00333   0.00366  -3.10471
   D106       0.08069   0.00018   0.00342   0.00860   0.01198   0.09267
   D107      -1.16467  -0.00018  -0.00492  -0.01530  -0.02039  -1.18506
   D108      -3.02394   0.00005  -0.00418  -0.01438  -0.01844  -3.04239
   D109       0.82542   0.00004  -0.00514  -0.01229  -0.01750   0.80792
   D110       1.92314  -0.00027  -0.00840  -0.02131  -0.02983   1.89331
   D111       0.06387  -0.00004  -0.00766  -0.02038  -0.02788   0.03599
   D112      -2.36996  -0.00005  -0.00862  -0.01830  -0.02694  -2.39689
   D113      -1.05722   0.00004   0.00076   0.00043   0.00119  -1.05604
   D114       3.09920   0.00003   0.00162   0.00014   0.00178   3.10097
   D115       1.07146   0.00002   0.00164   0.00018   0.00181   1.07327
   D116       1.06348  -0.00002   0.00109  -0.00049   0.00059   1.06406
   D117      -1.06329  -0.00003   0.00195  -0.00079   0.00118  -1.06211
   D118      -3.09102  -0.00004   0.00197  -0.00075   0.00121  -3.08981
   D119      -3.13820   0.00000   0.00085  -0.00047   0.00038  -3.13782
   D120       1.01822  -0.00001   0.00172  -0.00076   0.00097   1.01919
   D121      -1.00951  -0.00002   0.00173  -0.00072   0.00100  -1.00851
   D122       0.04449   0.00002  -0.01504  -0.01145  -0.02647   0.01802
   D123      -3.09201  -0.00005  -0.01287  -0.01646  -0.02928  -3.12129
   D124       2.16782   0.00003  -0.01593  -0.01121  -0.02716   2.14066
   D125      -0.96868  -0.00004  -0.01375  -0.01622  -0.02997  -0.99865
   D126      -2.07923  -0.00001  -0.01588  -0.01178  -0.02765  -2.10688
   D127       1.06745  -0.00008  -0.01371  -0.01679  -0.03046   1.03699
   D128      -3.13652  -0.00002   0.00264  -0.00218   0.00050  -3.13602
   D129       0.00924   0.00003   0.00157   0.00025   0.00181   0.01105
   D130       0.00075   0.00004   0.00078   0.00207   0.00288   0.00363
   D131      -3.13667   0.00009  -0.00029   0.00450   0.00419  -3.13248
   D132       3.13796   0.00000  -0.00323   0.00065  -0.00265   3.13532
   D133      -0.00694   0.00005  -0.00329   0.00269  -0.00063  -0.00756
   D134       0.00037  -0.00006  -0.00154  -0.00328  -0.00485  -0.00448
   D135       3.13865   0.00000  -0.00160  -0.00124  -0.00283   3.13582
   D136      -0.00161  -0.00001   0.00027  -0.00010   0.00015  -0.00146
   D137       3.07040   0.00004  -0.00377   0.00665   0.00277   3.07316
   D138       3.13612  -0.00006   0.00125  -0.00234  -0.00107   3.13506
   D139      -0.07505   0.00000  -0.00278   0.00440   0.00155  -0.07350
   D140      -0.00141   0.00005   0.00179   0.00340   0.00520   0.00380
   D141      -3.13923  -0.00002   0.00010  -0.00104  -0.00092  -3.14015
   D142      -3.13970   0.00000   0.00185   0.00136   0.00319  -3.13651
   D143       0.00565  -0.00007   0.00016  -0.00308  -0.00293   0.00273
   D144       0.00182  -0.00003  -0.00125  -0.00202  -0.00327  -0.00144
   D145      -3.05257  -0.00005   0.00392  -0.01042  -0.00649  -3.05906
   D146       3.13956   0.00004   0.00047   0.00253   0.00300  -3.14063
   D147       0.08516   0.00003   0.00565  -0.00588  -0.00022   0.08494
   D148      -1.01076   0.00010   0.00160   0.00073   0.00234  -1.00843
   D149       0.92546  -0.00004   0.00144   0.00098   0.00257   0.92803
   D150       3.07676  -0.00013   0.00391  -0.00170   0.00226   3.07902
   D151       2.03612   0.00013  -0.00401   0.00986   0.00583   2.04195
   D152      -2.31084  -0.00002  -0.00416   0.01012   0.00606  -2.30479
   D153      -0.15954  -0.00011  -0.00169   0.00744   0.00575  -0.15379
   D154      -1.30905  -0.00012   0.00805  -0.01218  -0.00402  -1.31307
   D155       1.29571   0.00003   0.00305   0.00078   0.00407   1.29978
   D156       2.97350  -0.00012   0.00815  -0.01444  -0.00641   2.96709
   D157      -0.70493   0.00003   0.00315  -0.00148   0.00168  -0.70325
   D158       0.85605  -0.00002   0.00545  -0.01060  -0.00522   0.85084
   D159      -2.82237   0.00013   0.00045   0.00236   0.00288  -2.81950
   D160       2.01853   0.00007  -0.00139   0.00665   0.00493   2.02346
   D161      -0.60594  -0.00004   0.00330  -0.00487  -0.00196  -0.60789
   D162      -0.41846  -0.00018  -0.00447   0.07345   0.06894  -0.34952
   D163       2.27645   0.00011  -0.00872   0.08292   0.07410   2.35055
         Item               Value     Threshold  Converged?
 Maximum Force            0.001412     0.000450     NO 
 RMS     Force            0.000156     0.000300     YES
 Maximum Displacement     0.120225     0.001800     NO 
 RMS     Displacement     0.021221     0.001200     NO 
 Predicted change in Energy=-4.532518D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.082947   -2.748545    3.000721
      2          6           0       -2.421995   -3.601600    1.882410
      3          6           0       -1.184782   -2.948231    1.339183
      4          6           0       -0.981413   -2.201031    0.190996
      5          7           0        0.032438   -2.889041    2.036246
      6          6           0        0.915743   -2.123768    1.321625
      7          7           0        0.325728   -1.680492    0.198560
      8          6           0       -4.588020    0.097323    0.966396
      9          6           0       -4.985327    0.928669   -0.273945
     10          6           0       -4.952387    0.116519   -1.598862
     11          6           0       -3.576479   -0.458542   -1.883996
     12          8           0       -2.632048    0.481076   -2.140581
     13          8           0       -3.313464   -1.688217   -1.847724
     14          6           0       -1.775330    4.116313    2.671209
     15          6           0       -1.731138    4.230205    1.123610
     16          6           0       -0.679448    3.344102    0.522508
     17          6           0       -0.766687    2.113202   -0.105276
     18          7           0        0.695197    3.616949    0.599265
     19          6           0        1.386636    2.574113    0.041920
     20          7           0        0.524970    1.636752   -0.386262
     21          6           0        5.513547    0.220983    2.359533
     22          6           0        6.054762   -0.157597    0.961611
     23          6           0        4.952043   -0.282005   -0.054139
     24          6           0        3.587069   -0.095846    0.071621
     25          7           0        5.137967   -0.636663   -1.399142
     26          6           0        3.918377   -0.660636   -2.029830
     27          7           0        2.952823   -0.334123   -1.159532
     28         30           0        0.863921   -0.244702   -1.223228
     29          1           0       -3.997268   -3.237153    3.358043
     30          1           0       -3.349561   -1.756438    2.626291
     31          1           0       -2.413215   -2.623910    3.862153
     32          1           0       -3.127924   -3.729752    1.055371
     33          1           0       -2.196352   -4.606138    2.267097
     34          1           0       -1.673089   -2.028569   -0.623702
     35          1           0        0.228904   -3.353732    2.913946
     36          1           0        1.932987   -1.939028    1.624079
     37          1           0       -3.547597   -0.246475    0.894726
     38          1           0       -5.228631   -0.788690    1.063675
     39          1           0       -4.689222    0.691075    1.884536
     40          1           0       -6.002876    1.320456   -0.142402
     41          1           0       -4.319758    1.796798   -0.376175
     42          1           0       -5.662052   -0.715768   -1.550197
     43          1           0       -5.235849    0.773605   -2.430202
     44          1           0       -1.970713    3.082488    2.979322
     45          1           0       -2.572011    4.750702    3.076599
     46          1           0       -0.829855    4.435684    3.129109
     47          1           0       -2.701897    3.938106    0.708728
     48          1           0       -1.568385    5.276981    0.831376
     49          1           0       -1.649723    1.577099   -0.418338
     50          1           0        1.106376    4.457412    0.985927
     51          1           0        2.459585    2.540902   -0.049404
     52          1           0        4.991931    1.185578    2.338670
     53          1           0        4.824713   -0.542721    2.740782
     54          1           0        6.341486    0.306559    3.071111
     55          1           0        6.605902   -1.106777    1.028879
     56          1           0        6.780620    0.600572    0.633409
     57          1           0        3.032882    0.192643    0.948947
     58          1           0        6.028020   -0.841607   -1.837954
     59          1           0        3.779166   -0.905602   -3.070720
     60          8           0       -0.371185   -0.409911   -2.675115
     61          1           0       -0.395420   -1.100713   -3.359941
     62          1           0       -1.662452    0.098457   -2.427240
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723838      0.0967535      0.0851348
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.9163946737 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75869.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.46D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001529   -0.000039   -0.000947 Ang=  -0.21 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46730209     A.U. after   10 cycles
            NFock= 10  Conv=0.60D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75869.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000046868    0.000147829    0.000376717
      3        6          -0.000415528    0.000228522   -0.000305220
      4        6           0.000086170    0.000042326    0.000029438
      5        7           0.000135838   -0.000260013    0.000034581
      6        6           0.000035039    0.000040660   -0.000011341
      7        7           0.000098468   -0.000055078    0.000049021
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000052514   -0.000261255   -0.000277020
     10        6          -0.000020859    0.000171114    0.000639893
     11        6           0.000400503    0.000512661   -0.000405142
     12        8          -0.000533962    0.000382045    0.000447046
     13        8          -0.000486622   -0.000348761    0.000275573
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000047000    0.000038878    0.000118186
     16        6          -0.000285728   -0.000230406   -0.000335319
     17        6          -0.000151106    0.000094683    0.000256520
     18        7           0.000210901   -0.000088714    0.000293007
     19        6          -0.000094065   -0.000024176    0.000149741
     20        7           0.000333458    0.000237258   -0.000423574
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000099159    0.000086550    0.000083511
     23        6          -0.000307630    0.000412571    0.000284116
     24        6           0.000198898   -0.000141893    0.000314920
     25        7           0.000020455   -0.000346518   -0.000184169
     26        6           0.000337316    0.000517743    0.000129119
     27        7          -0.000290641   -0.000326976   -0.000470225
     28       30          -0.000229643    0.000011245    0.000086929
     29        1           0.000055655    0.000040569   -0.000005262
     30        1           0.000023674    0.000026646    0.000061613
     31        1          -0.000002336    0.000063801    0.000086175
     32        1          -0.000002735    0.000010221   -0.000020166
     33        1           0.000074893   -0.000105193   -0.000092241
     34        1           0.000029735    0.000000501    0.000055452
     35        1          -0.000061504    0.000087214    0.000087469
     36        1          -0.000017066    0.000021828    0.000017064
     37        1          -0.000109497    0.000012980   -0.000019506
     38        1          -0.000009573   -0.000073964   -0.000021252
     39        1           0.000002161    0.000068406    0.000039981
     40        1          -0.000060418    0.000057205    0.000067533
     41        1           0.000017845    0.000051343    0.000054886
     42        1           0.000033586   -0.000085553   -0.000081134
     43        1          -0.000009459   -0.000004148   -0.000072896
     44        1          -0.000014052    0.000019320    0.000015996
     45        1          -0.000037972    0.000020724    0.000003030
     46        1           0.000031525   -0.000032937   -0.000035064
     47        1          -0.000019807    0.000111423   -0.000062514
     48        1           0.000073658    0.000060261    0.000017342
     49        1           0.000096946   -0.000119774   -0.000002084
     50        1          -0.000036019    0.000028276    0.000012677
     51        1          -0.000016113    0.000060468   -0.000135949
     52        1          -0.000056496    0.000044979   -0.000025173
     53        1          -0.000063031   -0.000023238    0.000004738
     54        1          -0.000006479   -0.000017595    0.000006291
     55        1           0.000028389   -0.000048911   -0.000017304
     56        1          -0.000032572    0.000047206   -0.000020603
     57        1          -0.000041171   -0.000031423   -0.000026179
     58        1           0.000003210   -0.000159967    0.000042172
     59        1          -0.000049956    0.000015880   -0.000011324
     60        8          -0.000946295    0.000625648    0.000451331
     61        1           0.000194569    0.000382268   -0.000164333
     62        1           0.001492353   -0.001687137   -0.000883005
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001687137 RMS     0.000265324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001374995 RMS     0.000126824
 Search for a local minimum.
 Step number  27 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27
 DE= -5.14D-05 DEPred=-4.53D-05 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 1.83D-01 DXNew= 2.8275D+00 5.4786D-01
 Trust test= 1.13D+00 RLast= 1.83D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00042   0.00164   0.00180   0.00200   0.00230
     Eigenvalues ---    0.00242   0.00251   0.00335   0.00470   0.00614
     Eigenvalues ---    0.00781   0.00946   0.01062   0.01218   0.01372
     Eigenvalues ---    0.01434   0.01483   0.01616   0.01788   0.01829
     Eigenvalues ---    0.01852   0.01890   0.01915   0.01944   0.01980
     Eigenvalues ---    0.02061   0.02129   0.02198   0.02270   0.02309
     Eigenvalues ---    0.02402   0.02710   0.02757   0.03347   0.03712
     Eigenvalues ---    0.03820   0.03952   0.04043   0.04115   0.04238
     Eigenvalues ---    0.04433   0.04526   0.04778   0.04932   0.05274
     Eigenvalues ---    0.05338   0.05350   0.05382   0.05387   0.05434
     Eigenvalues ---    0.05457   0.05465   0.05515   0.05537   0.05545
     Eigenvalues ---    0.05576   0.06512   0.08053   0.08453   0.09127
     Eigenvalues ---    0.09273   0.09338   0.09405   0.10522   0.10793
     Eigenvalues ---    0.11235   0.12226   0.12484   0.12587   0.12827
     Eigenvalues ---    0.12908   0.12963   0.13854   0.14816   0.15294
     Eigenvalues ---    0.15596   0.15864   0.15935   0.15964   0.15982
     Eigenvalues ---    0.15992   0.15994   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16013   0.16017
     Eigenvalues ---    0.16024   0.16037   0.16040   0.16064   0.16190
     Eigenvalues ---    0.16318   0.16465   0.17299   0.18719   0.19949
     Eigenvalues ---    0.21705   0.21907   0.22262   0.22344   0.22733
     Eigenvalues ---    0.22841   0.23018   0.23060   0.23523   0.23612
     Eigenvalues ---    0.24152   0.24437   0.24703   0.24976   0.25693
     Eigenvalues ---    0.26467   0.27085   0.27505   0.27757   0.27943
     Eigenvalues ---    0.29492   0.30886   0.31841   0.32018   0.32866
     Eigenvalues ---    0.33792   0.33841   0.33922   0.33929   0.33942
     Eigenvalues ---    0.33989   0.34008   0.34025   0.34055   0.34111
     Eigenvalues ---    0.34133   0.34213   0.34229   0.34249   0.34285
     Eigenvalues ---    0.34312   0.34319   0.34360   0.34373   0.34401
     Eigenvalues ---    0.34426   0.35151   0.35650   0.36155   0.36211
     Eigenvalues ---    0.36360   0.36413   0.36488   0.39235   0.39544
     Eigenvalues ---    0.39924   0.42882   0.42968   0.43160   0.45215
     Eigenvalues ---    0.45476   0.45535   0.45582   0.45614   0.45671
     Eigenvalues ---    0.46482   0.49903   0.50047   0.50235   0.54165
     Eigenvalues ---    0.54530   0.55376   0.57950   0.702621000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.49570095D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.50023   -0.21434   -0.69264    0.30125    0.10550
 Iteration  1 RMS(Cart)=  0.02554394 RMS(Int)=  0.00021333
 Iteration  2 RMS(Cart)=  0.00043204 RMS(Int)=  0.00003295
 New curvilinear step failed, DQL= 2.50D-06 SP=-7.42D-03.
 ITry= 1 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02482566 RMS(Int)=  0.00020280
 Iteration  2 RMS(Cart)=  0.00041477 RMS(Int)=  0.00003341
 New curvilinear step failed, DQL= 2.22D-06 SP=-2.96D-02.
 ITry= 2 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02412788 RMS(Int)=  0.00019268
 Iteration  2 RMS(Cart)=  0.00039698 RMS(Int)=  0.00003393
 New curvilinear step failed, DQL= 1.94D-06 SP=-6.82D-03.
 ITry= 3 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02345249 RMS(Int)=  0.00018294
 Iteration  2 RMS(Cart)=  0.00037831 RMS(Int)=  0.00003447
 New curvilinear step failed, DQL= 1.69D-06 SP=-1.94D-02.
 ITry= 4 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02280157 RMS(Int)=  0.00017355
 Iteration  2 RMS(Cart)=  0.00035842 RMS(Int)=  0.00003503
 New curvilinear step failed, DQL= 1.45D-06 SP=-1.89D-02.
 ITry= 5 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02217762 RMS(Int)=  0.00016449
 Iteration  2 RMS(Cart)=  0.00033686 RMS(Int)=  0.00003557
 New curvilinear step failed, DQL= 1.22D-06 SP=-2.25D-02.
 ITry= 6 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02158341 RMS(Int)=  0.00015570
 Iteration  2 RMS(Cart)=  0.00031305 RMS(Int)=  0.00003610
 New curvilinear step failed, DQL= 1.01D-06 SP=-3.48D-02.
 ITry= 7 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02102198 RMS(Int)=  0.00014716
 Iteration  2 RMS(Cart)=  0.00028659 RMS(Int)=  0.00003660
 New curvilinear step failed, DQL= 8.16D-07 SP=-6.47D-02.
 ITry= 8 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02049605 RMS(Int)=  0.00013881
 Iteration  2 RMS(Cart)=  0.00025758 RMS(Int)=  0.00003706
 New curvilinear step failed, DQL= 6.19D-07 SP=-9.07D-02.
 ITry= 9 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02000810 RMS(Int)=  0.00013063
 Iteration  2 RMS(Cart)=  0.00022708 RMS(Int)=  0.00003749
 New curvilinear step failed, DQL= 4.34D-07 SP=-1.10D-01.
 ITry=10 IFail=1 DXMaxC= 9.52D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00517661 RMS(Int)=  0.00806542 XScale=  4.98660103
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00517635 RMS(Int)=  0.00603312 XScale=  2.48752994
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00517539 RMS(Int)=  0.00399614 XScale=  1.65566859
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00517317 RMS(Int)=  0.00196332 XScale=  1.24119029
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00516770 RMS(Int)=  0.00009537 XScale=  0.99525881
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00103354 RMS(Int)=  0.00156276 XScale=  1.18285584
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00103320 RMS(Int)=  0.00116398 XScale=  1.12997894
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00103272 RMS(Int)=  0.00076787 XScale=  1.08192909
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00103200 RMS(Int)=  0.00037642 XScale=  1.03826166
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00103059 RMS(Int)=  0.00003450 XScale=  0.99892724
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00020612 RMS(Int)=  0.00029997 XScale=  1.03015372
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00020603 RMS(Int)=  0.00022414 XScale=  1.02222372
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00020592 RMS(Int)=  0.00014935 XScale=  1.01448509
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00020576 RMS(Int)=  0.00007719 XScale=  1.00696896
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00020544 RMS(Int)=  0.00002836 XScale=  0.99977848
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000479 RMS(Int)=  0.00002806 XScale=  1.00000214
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001043 RMS(Int)=  0.00001304 XScale=  5.09769787
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001042 RMS(Int)=  0.00001000 XScale=  2.54887803
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001041 RMS(Int)=  0.00000707 XScale=  1.69927117
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001040 RMS(Int)=  0.00000446 XScale=  1.27446669
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001037 RMS(Int)=  0.00000314 XScale=  1.01958009
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000314 XScale=  1.01957857
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73891  -0.00005  -0.00005   0.00000   0.00009  -5.73881
    Y1       -5.51549   0.00025   0.00001   0.00000  -0.00002  -5.51550
    Z1        5.47394   0.00024   0.00002   0.00000  -0.00003   5.47391
    X8       -8.67306  -0.00009   0.00002   0.00000  -0.00003  -8.67309
    Y8       -0.03654  -0.00007  -0.00001   0.00000   0.00002  -0.03652
    Z8        1.84601   0.00009  -0.00002   0.00000   0.00004   1.84605
   X14       -3.41502   0.00002   0.00000   0.00000   0.00001  -3.41501
   Y14        7.49805   0.00005  -0.00001   0.00000   0.00002   7.49807
   Z14        5.29479   0.00002   0.00002   0.00000  -0.00003   5.29476
   X21       10.43334  -0.00022   0.00003   0.00000  -0.00007  10.43327
   Y21        0.31750   0.00008   0.00001   0.00000  -0.00003   0.31747
   Z21        4.33658   0.00014  -0.00001   0.00000   0.00002   4.33660
    R1        2.93680  -0.00018  -0.00108  -0.00016  -0.00128   2.93551
    R2        2.07216  -0.00007   0.00021  -0.00023  -0.00002   2.07214
    R3        2.06626   0.00000  -0.00008   0.00012   0.00003   2.06629
    R4        2.07538   0.00007   0.00006   0.00011   0.00017   2.07555
    R5        2.83628  -0.00004  -0.00013   0.00009  -0.00008   2.83620
    R6        2.06902   0.00002  -0.00012   0.00000  -0.00013   2.06889
    R7        2.07698   0.00008   0.00033   0.00011   0.00044   2.07741
    R8        2.61712  -0.00002   0.00000  -0.00026  -0.00025   2.61686
    R9        2.65305   0.00013  -0.00031   0.00031  -0.00002   2.65302
   R10        2.65884   0.00002  -0.00004  -0.00013  -0.00017   2.65866
   R11        2.04570  -0.00006  -0.00002  -0.00015  -0.00017   2.04553
   R12        2.58869   0.00005  -0.00005   0.00033   0.00024   2.58893
   R13        1.91310   0.00002  -0.00002   0.00003   0.00001   1.91311
   R14        2.53947   0.00001   0.00009  -0.00002   0.00007   2.53954
   R15        2.03564  -0.00001  -0.00014   0.00004  -0.00010   2.03554
   R16        3.95157   0.00004   0.00389  -0.00065   0.00323   3.95480
   R17        2.91988  -0.00012  -0.00072   0.00037  -0.00034   2.91953
   R18        2.07510  -0.00011   0.00022  -0.00032  -0.00011   2.07499
   R19        2.07428   0.00006  -0.00015   0.00014  -0.00001   2.07427
   R20        2.07506   0.00007   0.00009   0.00008   0.00017   2.07523
   R21        2.93734  -0.00025   0.00026  -0.00061  -0.00032   2.93702
   R22        2.07544   0.00009   0.00020   0.00006   0.00026   2.07570
   R23        2.07619   0.00005   0.00028   0.00006   0.00035   2.07654
   R24        2.86910   0.00016   0.00052   0.00034   0.00089   2.86999
   R25        2.06896   0.00004   0.00026  -0.00005   0.00021   2.06917
   R26        2.07288   0.00005  -0.00040   0.00008  -0.00032   2.07256
   R27        2.56381  -0.00027   0.00088  -0.00045   0.00042   2.56424
   R28        2.37730   0.00016   0.00058  -0.00020   0.00037   2.37766
   R29        2.04290   0.00077   0.00167   0.00216   0.00384   2.04675
   R30        6.30924   0.00032   0.01866   0.03519   0.05389   6.36313
   R31        2.93364  -0.00003  -0.00005  -0.00009  -0.00017   2.93347
   R32        2.07173  -0.00001   0.00013  -0.00016  -0.00004   2.07169
   R33        2.07138   0.00004   0.00009   0.00005   0.00014   2.07152
   R34        2.07491   0.00000  -0.00012   0.00013   0.00000   2.07491
   R35        2.83620   0.00007   0.00042  -0.00026   0.00017   2.83637
   R36        2.06994   0.00001   0.00000  -0.00008  -0.00008   2.06986
   R37        2.07666   0.00006  -0.00017   0.00018   0.00001   2.07667
   R38        2.61632  -0.00006   0.00021  -0.00021   0.00002   2.61634
   R39        2.65235   0.00015  -0.00015   0.00025   0.00009   2.65244
   R40        2.65527   0.00015   0.00070   0.00041   0.00114   2.65642
   R41        2.03983  -0.00002   0.00016   0.00020   0.00036   2.04018
   R42        2.58846  -0.00006  -0.00019  -0.00032  -0.00053   2.58793
   R43        1.91316   0.00001  -0.00003   0.00000  -0.00003   1.91313
   R44        2.53847  -0.00005  -0.00029  -0.00003  -0.00031   2.53816
   R45        2.03588   0.00000   0.00007  -0.00012  -0.00004   2.03583
   R46        3.94372   0.00003  -0.00065   0.00081   0.00018   3.94390
   R47        2.92170  -0.00019  -0.00065   0.00008  -0.00055   2.92115
   R48        2.07264   0.00007   0.00023  -0.00003   0.00020   2.07285
   R49        2.07275   0.00006   0.00021   0.00007   0.00027   2.07302
   R50        2.06936   0.00000  -0.00016   0.00000  -0.00017   2.06919
   R51        2.84290   0.00007   0.00011   0.00024   0.00034   2.84324
   R52        2.07803   0.00006   0.00018   0.00004   0.00022   2.07825
   R53        2.07819   0.00002  -0.00006  -0.00005  -0.00011   2.07808
   R54        2.61413  -0.00004  -0.00034   0.00019  -0.00018   2.61395
   R55        2.65194   0.00018  -0.00012   0.00020   0.00009   2.65203
   R56        2.65557   0.00037   0.00081   0.00068   0.00146   2.65704
   R57        2.03534  -0.00001  -0.00006  -0.00005  -0.00011   2.03524
   R58        2.59501  -0.00009  -0.00024  -0.00026  -0.00048   2.59454
   R59        1.91484   0.00001  -0.00001   0.00002   0.00001   1.91485
   R60        2.53274   0.00002  -0.00004   0.00001  -0.00004   2.53271
   R61        2.03779   0.00001   0.00004   0.00001   0.00005   2.03784
   R62        3.95290   0.00006  -0.00036   0.00159   0.00121   3.95411
   R63        3.61563   0.00004   0.00059   0.00058   0.00117   3.61680
   R64        1.83875  -0.00014  -0.00016  -0.00009  -0.00026   1.83849
   R65        2.66395  -0.00137  -0.00077  -0.00502  -0.00578   2.65816
    A1        1.92253   0.00000  -0.00030   0.00022  -0.00008   1.92245
    A2        1.93407   0.00005   0.00098  -0.00014   0.00084   1.93492
    A3        1.94697   0.00009   0.00010   0.00041   0.00051   1.94748
    A4        1.88870  -0.00002  -0.00036   0.00002  -0.00034   1.88836
    A5        1.87911  -0.00004  -0.00069   0.00013  -0.00056   1.87855
    A6        1.89054  -0.00009   0.00021  -0.00066  -0.00045   1.89010
    A7        1.95204   0.00006   0.00157   0.00021   0.00173   1.95378
    A8        1.91091   0.00003   0.00065  -0.00007   0.00060   1.91151
    A9        1.91468   0.00004  -0.00052   0.00072   0.00021   1.91489
   A10        1.88498  -0.00003   0.00037  -0.00043  -0.00004   1.88494
   A11        1.93405  -0.00008  -0.00180  -0.00005  -0.00183   1.93222
   A12        1.86479  -0.00001  -0.00033  -0.00044  -0.00077   1.86402
   A13        2.28628   0.00038   0.00117   0.00080   0.00201   2.28829
   A14        2.15716  -0.00035  -0.00068  -0.00047  -0.00118   2.15598
   A15        1.83545  -0.00002   0.00014  -0.00033  -0.00017   1.83528
   A16        1.90877   0.00003  -0.00016   0.00042   0.00023   1.90900
   A17        2.23453  -0.00002  -0.00027  -0.00039  -0.00065   2.23388
   A18        2.13969  -0.00001   0.00048  -0.00012   0.00038   2.14006
   A19        1.90032  -0.00001   0.00006   0.00013   0.00018   1.90050
   A20        2.18874  -0.00002  -0.00013  -0.00011  -0.00023   2.18852
   A21        2.19391   0.00003   0.00003   0.00004   0.00008   2.19399
   A22        1.91467  -0.00001  -0.00012  -0.00017  -0.00028   1.91439
   A23        2.16306   0.00000  -0.00047   0.00020  -0.00027   2.16280
   A24        2.20519   0.00001   0.00061  -0.00008   0.00053   2.20572
   A25        1.86539   0.00002   0.00007  -0.00001   0.00006   1.86545
   A26        2.08229  -0.00009   0.00075  -0.00094  -0.00009   2.08220
   A27        2.32090   0.00006  -0.00044   0.00055   0.00003   2.32093
   A28        1.93873  -0.00002   0.00135  -0.00031   0.00104   1.93977
   A29        1.93411   0.00001  -0.00001   0.00025   0.00023   1.93434
   A30        1.93539  -0.00004  -0.00139   0.00026  -0.00113   1.93426
   A31        1.88182  -0.00001  -0.00022  -0.00053  -0.00074   1.88107
   A32        1.88724   0.00003  -0.00028   0.00020  -0.00008   1.88716
   A33        1.88449   0.00003   0.00056   0.00011   0.00068   1.88517
   A34        1.97977  -0.00004   0.00169   0.00038   0.00212   1.98189
   A35        1.91137  -0.00001  -0.00148   0.00047  -0.00104   1.91033
   A36        1.92204  -0.00003   0.00000  -0.00027  -0.00029   1.92175
   A37        1.88401   0.00005  -0.00033   0.00003  -0.00031   1.88369
   A38        1.89727   0.00005   0.00033   0.00008   0.00039   1.89766
   A39        1.86558  -0.00002  -0.00032  -0.00074  -0.00105   1.86454
   A40        1.95755   0.00027  -0.00044   0.00083   0.00048   1.95803
   A41        1.92364   0.00001  -0.00099   0.00015  -0.00086   1.92278
   A42        1.90450  -0.00004   0.00023   0.00019   0.00040   1.90489
   A43        1.88371  -0.00017   0.00040  -0.00084  -0.00045   1.88325
   A44        1.89520  -0.00009   0.00044  -0.00020   0.00020   1.89540
   A45        1.89817   0.00001   0.00039  -0.00017   0.00024   1.89841
   A46        1.98673   0.00022  -0.00110   0.00116   0.00006   1.98679
   A47        2.15830  -0.00029  -0.00047  -0.00125  -0.00172   2.15658
   A48        2.13754   0.00007   0.00158  -0.00008   0.00150   2.13904
   A49        2.01459   0.00028   0.00065   0.00338   0.00406   2.01865
   A50        1.56846  -0.00031  -0.00335  -0.00559  -0.00886   1.55960
   A51        1.93310   0.00004   0.00035   0.00000   0.00035   1.93345
   A52        1.92508  -0.00001  -0.00005   0.00003  -0.00002   1.92507
   A53        1.94968  -0.00005   0.00021   0.00005   0.00026   1.94995
   A54        1.88840  -0.00001  -0.00043   0.00000  -0.00042   1.88798
   A55        1.88656   0.00000   0.00014  -0.00016  -0.00001   1.88655
   A56        1.87893   0.00004  -0.00027   0.00007  -0.00020   1.87873
   A57        1.95616  -0.00001   0.00008  -0.00027  -0.00012   1.95604
   A58        1.91006   0.00000   0.00011   0.00054   0.00065   1.91071
   A59        1.91686   0.00003  -0.00053   0.00026  -0.00029   1.91657
   A60        1.88797   0.00006   0.00057   0.00019   0.00075   1.88871
   A61        1.93061  -0.00005  -0.00043  -0.00035  -0.00079   1.92982
   A62        1.85933  -0.00002   0.00021  -0.00037  -0.00016   1.85917
   A63        2.29475   0.00036   0.00081   0.00155   0.00238   2.29713
   A64        2.15270  -0.00035  -0.00076  -0.00189  -0.00266   2.15004
   A65        1.83313  -0.00001   0.00005   0.00025   0.00029   1.83343
   A66        1.91157  -0.00003  -0.00030  -0.00020  -0.00049   1.91108
   A67        2.24543   0.00016   0.00042   0.00100   0.00142   2.24684
   A68        2.12422  -0.00013   0.00001  -0.00074  -0.00074   2.12347
   A69        1.90090   0.00001   0.00015  -0.00020  -0.00005   1.90085
   A70        2.18958  -0.00005  -0.00012  -0.00007  -0.00019   2.18939
   A71        2.19250   0.00003  -0.00010   0.00027   0.00017   2.19267
   A72        1.91469   0.00000   0.00010   0.00025   0.00037   1.91507
   A73        2.16602   0.00001  -0.00012  -0.00028  -0.00041   2.16561
   A74        2.20224  -0.00002  -0.00002  -0.00002  -0.00006   2.20218
   A75        1.86430   0.00002  -0.00001  -0.00005  -0.00009   1.86421
   A76        2.13554  -0.00013  -0.00132   0.00064  -0.00069   2.13486
   A77        2.28201   0.00010   0.00105  -0.00105  -0.00010   2.28192
   A78        1.94403  -0.00003   0.00001  -0.00012  -0.00011   1.94392
   A79        1.94295   0.00000   0.00008   0.00028   0.00036   1.94330
   A80        1.91984   0.00002   0.00051   0.00021   0.00072   1.92057
   A81        1.89683  -0.00001  -0.00068  -0.00039  -0.00107   1.89576
   A82        1.87885   0.00002   0.00022   0.00033   0.00055   1.87940
   A83        1.87902   0.00000  -0.00015  -0.00032  -0.00047   1.87855
   A84        1.95427   0.00003   0.00029   0.00070   0.00095   1.95521
   A85        1.90868  -0.00001  -0.00049   0.00019  -0.00030   1.90838
   A86        1.90929   0.00001   0.00062   0.00017   0.00081   1.91011
   A87        1.91484  -0.00002  -0.00048  -0.00009  -0.00057   1.91428
   A88        1.91698  -0.00003   0.00005  -0.00084  -0.00078   1.91621
   A89        1.85723   0.00002   0.00000  -0.00016  -0.00017   1.85706
   A90        2.27938   0.00032   0.00051   0.00111   0.00156   2.28093
   A91        2.17840  -0.00032  -0.00056  -0.00117  -0.00168   2.17673
   A92        1.82541   0.00000   0.00005   0.00006   0.00011   1.82552
   A93        1.92077  -0.00002  -0.00007   0.00007   0.00001   1.92078
   A94        2.23675   0.00006  -0.00011   0.00029   0.00017   2.23692
   A95        2.12565  -0.00004   0.00017  -0.00036  -0.00020   2.12545
   A96        1.90385   0.00001   0.00017  -0.00023  -0.00007   1.90378
   A97        2.19265  -0.00002   0.00020   0.00002   0.00023   2.19287
   A98        2.18669   0.00001  -0.00038   0.00021  -0.00016   2.18653
   A99        1.91488   0.00011   0.00006   0.00067   0.00071   1.91559
   A100       2.16753   0.00000   0.00010  -0.00018  -0.00007   2.16746
   A101       2.20077  -0.00010  -0.00017  -0.00049  -0.00064   2.20013
   A102       1.85985  -0.00010  -0.00022  -0.00054  -0.00075   1.85910
   A103       2.06025  -0.00018  -0.00085  -0.00013  -0.00108   2.05917
   A104       2.36039   0.00029   0.00081   0.00095   0.00187   2.36226
   A105       1.88024  -0.00006  -0.00145   0.00171   0.00041   1.88066
   A106       1.77927  -0.00001  -0.00142  -0.00069  -0.00226   1.77701
   A107       1.86557   0.00003   0.00029   0.00107   0.00139   1.86696
   A108       1.76045  -0.00009   0.00015  -0.00217  -0.00201   1.75844
   A109       1.85181   0.00009   0.00203   0.00052   0.00246   1.85427
   A110       2.29703   0.00002  -0.00011  -0.00005  -0.00005   2.29698
   A111       2.22870   0.00017   0.00033   0.00016   0.00052   2.22922
   A112       2.01167   0.00003  -0.00208   0.00113  -0.00095   2.01072
   A113       1.93581  -0.00017   0.00171   0.00206   0.00373   1.93955
   A114       1.39785   0.00003  -0.00416  -0.00895  -0.01314   1.38471
   A115       3.04997  -0.00029   0.00302  -0.00056   0.00256   3.05253
    D1        3.11479   0.00002  -0.00139  -0.00115  -0.00254   3.11225
    D2        1.02612   0.00000  -0.00329  -0.00070  -0.00399   1.02213
    D3       -1.01505  -0.00002  -0.00298  -0.00055  -0.00354  -1.01858
    D4        1.02532   0.00001  -0.00137  -0.00123  -0.00260   1.02272
    D5       -1.06334  -0.00001  -0.00327  -0.00079  -0.00406  -1.06739
    D6       -3.10451  -0.00003  -0.00296  -0.00063  -0.00360  -3.10811
    D7       -1.08264   0.00002  -0.00239  -0.00058  -0.00296  -1.08560
    D8        3.11188   0.00000  -0.00429  -0.00013  -0.00441   3.10747
    D9        1.07071  -0.00002  -0.00397   0.00002  -0.00396   1.06675
   D10       -1.74121  -0.00008  -0.01702   0.00484  -0.01219  -1.75341
   D11        1.28553  -0.00006  -0.00798   0.00487  -0.00312   1.28241
   D12        0.36262  -0.00003  -0.01500   0.00460  -0.01040   0.35222
   D13       -2.89381  -0.00001  -0.00596   0.00463  -0.00133  -2.89515
   D14        2.39960  -0.00011  -0.01616   0.00380  -0.01237   2.38724
   D15       -0.85683  -0.00009  -0.00712   0.00382  -0.00330  -0.86013
   D16        3.02711  -0.00001   0.00737   0.00096   0.00833   3.03544
   D17       -0.13557   0.00000   0.00966  -0.00338   0.00625  -0.12932
   D18       -0.01543  -0.00001  -0.00040   0.00096   0.00058  -0.01485
   D19        3.10508   0.00000   0.00189  -0.00339  -0.00150   3.10358
   D20       -3.04504  -0.00001  -0.00795   0.00101  -0.00697  -3.05201
   D21        0.11770  -0.00010  -0.00696  -0.00178  -0.00876   0.10894
   D22        0.00682   0.00004  -0.00084   0.00111   0.00025   0.00707
   D23       -3.11363  -0.00005   0.00015  -0.00168  -0.00153  -3.11516
   D24        0.01859  -0.00003   0.00151  -0.00269  -0.00121   0.01738
   D25       -2.96337   0.00000  -0.00049  -0.00062  -0.00116  -2.96454
   D26       -3.10329  -0.00003  -0.00062   0.00137   0.00075  -3.10254
   D27        0.19794   0.00000  -0.00262   0.00345   0.00080   0.19873
   D28        0.00469  -0.00006   0.00184  -0.00287  -0.00104   0.00365
   D29       -3.11373  -0.00005   0.00062  -0.00088  -0.00024  -3.11398
   D30        3.12505   0.00003   0.00085  -0.00008   0.00075   3.12580
   D31        0.00663   0.00004  -0.00037   0.00192   0.00155   0.00818
   D32       -0.01409   0.00005  -0.00204   0.00339   0.00137  -0.01272
   D33        2.93689   0.00000   0.00054   0.00071   0.00130   2.93819
   D34        3.10363   0.00005  -0.00080   0.00134   0.00053   3.10417
   D35       -0.22857  -0.00001   0.00178  -0.00135   0.00046  -0.22811
   D36        1.61384  -0.00002   0.00010  -0.00510  -0.00500   1.60884
   D37       -2.82522  -0.00015  -0.00075  -0.00721  -0.00796  -2.83318
   D38       -0.36995  -0.00011  -0.00173  -0.00703  -0.00870  -0.37866
   D39       -1.31832   0.00003  -0.00265  -0.00225  -0.00494  -1.32326
   D40        0.52580  -0.00010  -0.00350  -0.00436  -0.00789   0.51791
   D41        2.98107  -0.00006  -0.00448  -0.00418  -0.00864   2.97243
   D42        1.10785  -0.00002  -0.00144   0.00075  -0.00068   1.10717
   D43       -3.06952   0.00002  -0.00178   0.00138  -0.00040  -3.06992
   D44       -1.02282  -0.00003  -0.00305   0.00059  -0.00246  -1.02528
   D45       -0.98360   0.00001  -0.00204   0.00146  -0.00058  -0.98418
   D46        1.12222   0.00004  -0.00239   0.00208  -0.00031   1.12191
   D47       -3.11426   0.00000  -0.00366   0.00129  -0.00237  -3.11663
   D48       -3.07620  -0.00002  -0.00183   0.00098  -0.00085  -3.07705
   D49       -0.97038   0.00002  -0.00217   0.00160  -0.00057  -0.97095
   D50        1.07632  -0.00003  -0.00344   0.00081  -0.00263   1.07369
   D51       -1.03195   0.00004  -0.00049   0.00368   0.00316  -1.02878
   D52        1.06728   0.00000  -0.00095   0.00327   0.00231   1.06959
   D53       -3.13264   0.00000  -0.00092   0.00327   0.00233  -3.13030
   D54        3.13004   0.00004   0.00052   0.00282   0.00333   3.13337
   D55       -1.05392   0.00001   0.00007   0.00241   0.00248  -1.05144
   D56        1.02935   0.00000   0.00009   0.00242   0.00250   1.03185
   D57        1.11244   0.00001   0.00090   0.00364   0.00453   1.11697
   D58       -3.07152  -0.00002   0.00044   0.00323   0.00368  -3.06784
   D59       -0.98825  -0.00003   0.00047   0.00324   0.00370  -0.98455
   D60       -1.16000   0.00002  -0.01674  -0.00693  -0.02369  -1.18369
   D61        1.94464  -0.00002  -0.01621  -0.01194  -0.02813   1.91650
   D62        3.00092  -0.00005  -0.01550  -0.00708  -0.02260   2.97831
   D63       -0.17763  -0.00008  -0.01496  -0.01208  -0.02705  -0.20468
   D64        0.94607   0.00008  -0.01644  -0.00631  -0.02275   0.92332
   D65       -2.23247   0.00004  -0.01591  -0.01131  -0.02720  -2.25967
   D66       -3.05697   0.00002  -0.00461  -0.00348  -0.00806  -3.06503
   D67        0.12108   0.00006  -0.00510   0.00149  -0.00359   0.11749
   D68        2.91886   0.00014   0.00165   0.00494   0.00658   2.92543
   D69       -0.26280   0.00011   0.00218  -0.00047   0.00171  -0.26109
   D70       -1.49282  -0.00003  -0.01524  -0.05447  -0.06973  -1.56255
   D71        0.82441  -0.00003   0.00238   0.00472   0.00705   0.83145
   D72       -1.02131  -0.00005  -0.00310  -0.00157  -0.00467  -1.02598
   D73        1.07316   0.00002  -0.00225  -0.00113  -0.00338   1.06979
   D74        3.10850   0.00001  -0.00224  -0.00112  -0.00336   3.10514
   D75       -3.11143  -0.00005  -0.00276  -0.00159  -0.00436  -3.11579
   D76       -1.01696   0.00002  -0.00191  -0.00116  -0.00306  -1.02002
   D77        1.01838   0.00001  -0.00190  -0.00115  -0.00305   1.01533
   D78        1.08277  -0.00006  -0.00254  -0.00173  -0.00427   1.07850
   D79       -3.10595   0.00001  -0.00168  -0.00130  -0.00297  -3.10892
   D80       -1.07061   0.00000  -0.00167  -0.00128  -0.00296  -1.07356
   D81        1.76802  -0.00008  -0.00392   0.00776   0.00387   1.77189
   D82       -1.28402  -0.00006  -0.00560   0.00927   0.00368  -1.28034
   D83       -0.33929  -0.00011  -0.00450   0.00712   0.00263  -0.33666
   D84        2.89186  -0.00009  -0.00618   0.00863   0.00244   2.89430
   D85       -2.36954  -0.00009  -0.00484   0.00765   0.00283  -2.36671
   D86        0.86161  -0.00006  -0.00653   0.00916   0.00264   0.86424
   D87       -3.04869  -0.00006  -0.00186  -0.00040  -0.00231  -3.05100
   D88        0.16036  -0.00004  -0.00404  -0.00137  -0.00541   0.15495
   D89        0.01546  -0.00010  -0.00045  -0.00180  -0.00228   0.01318
   D90       -3.05867  -0.00008  -0.00263  -0.00277  -0.00538  -3.06406
   D91        3.06546   0.00013   0.00259  -0.00062   0.00202   3.06748
   D92       -0.09725   0.00001  -0.00003  -0.00085  -0.00086  -0.09810
   D93       -0.00669   0.00013   0.00124   0.00046   0.00172  -0.00497
   D94        3.11378   0.00001  -0.00137   0.00023  -0.00115   3.11263
   D95       -0.01875   0.00003  -0.00051   0.00250   0.00202  -0.01673
   D96        3.07282  -0.00004  -0.00621  -0.00611  -0.01223   3.06059
   D97        3.06092   0.00002   0.00151   0.00347   0.00496   3.06589
   D98       -0.13069  -0.00005  -0.00419  -0.00514  -0.00929  -0.13998
   D99       -0.00490  -0.00012  -0.00163   0.00110  -0.00053  -0.00543
   D100       3.11468  -0.00010  -0.00338  -0.00117  -0.00457   3.11011
   D101      -3.12532   0.00000   0.00100   0.00134   0.00235  -3.12297
   D102      -0.00575   0.00002  -0.00075  -0.00093  -0.00169  -0.00744
   D103       0.01430   0.00006   0.00131  -0.00218  -0.00089   0.01341
   D104      -3.07151   0.00015   0.00772   0.00735   0.01504  -3.05648
   D105      -3.10471   0.00004   0.00311   0.00015   0.00326  -3.10144
   D106       0.09267   0.00013   0.00952   0.00969   0.01919   0.11186
   D107      -1.18506  -0.00003  -0.00505  -0.00879  -0.01394  -1.19900
   D108      -3.04239   0.00004  -0.00315  -0.00770  -0.01082  -3.05320
   D109       0.80792   0.00002  -0.00440  -0.00652  -0.01097   0.79695
   D110       1.89331  -0.00013  -0.01229  -0.01962  -0.03197   1.86135
   D111       0.03599  -0.00006  -0.01038  -0.01853  -0.02884   0.00714
   D112      -2.39689  -0.00008  -0.01163  -0.01736  -0.02899  -2.42589
   D113      -1.05604   0.00002  -0.00240   0.00387   0.00147  -1.05457
   D114       3.10097   0.00002  -0.00164   0.00340   0.00177   3.10274
   D115       1.07327   0.00000  -0.00171   0.00339   0.00169   1.07496
   D116       1.06406  -0.00002  -0.00320   0.00348   0.00027   1.06434
   D117      -1.06211  -0.00001  -0.00244   0.00301   0.00057  -1.06154
   D118      -3.08981  -0.00003  -0.00251   0.00300   0.00049  -3.08932
   D119      -3.13782   0.00000  -0.00301   0.00340   0.00038  -3.13744
   D120       1.01919   0.00000  -0.00225   0.00292   0.00068   1.01987
   D121      -1.00851  -0.00002  -0.00232   0.00292   0.00060  -1.00791
   D122       0.01802   0.00000  -0.01710  -0.00732  -0.02440  -0.00638
   D123      -3.12129   0.00006  -0.01647  -0.00528  -0.02172   3.14018
   D124       2.14066  -0.00001  -0.01786  -0.00668  -0.02454   2.11612
   D125      -0.99865   0.00006  -0.01724  -0.00463  -0.02186  -1.02051
   D126      -2.10688  -0.00001  -0.01812  -0.00742  -0.02553  -2.13241
   D127       1.03699   0.00005  -0.01749  -0.00537  -0.02285   1.01415
   D128      -3.13602  -0.00005   0.00053  -0.00246  -0.00189  -3.13791
   D129       0.01105  -0.00001   0.00227  -0.00061   0.00167   0.01272
   D130       0.00363  -0.00011   0.00000  -0.00420  -0.00417  -0.00054
   D131      -3.13248  -0.00007   0.00175  -0.00235  -0.00061  -3.13309
   D132       3.13532   0.00012  -0.00011   0.00294   0.00280   3.13812
   D133      -0.00756   0.00005  -0.00127   0.00241   0.00114  -0.00643
   D134      -0.00448   0.00017   0.00038   0.00454   0.00490   0.00042
   D135       3.13582   0.00010  -0.00077   0.00401   0.00324   3.13906
   D136      -0.00146   0.00000  -0.00039   0.00234   0.00193   0.00047
   D137       3.07316   0.00004  -0.00335   0.00588   0.00249   3.07565
   D138       3.13506  -0.00004  -0.00200   0.00063  -0.00136   3.13370
   D139      -0.07350   0.00001  -0.00496   0.00417  -0.00080  -0.07430
   D140       0.00380  -0.00018  -0.00065  -0.00330  -0.00394  -0.00014
   D141      -3.14015  -0.00007  -0.00341  -0.00157  -0.00497   3.13807
   D142      -3.13651  -0.00011   0.00050  -0.00277  -0.00228  -3.13879
   D143       0.00273   0.00001  -0.00226  -0.00104  -0.00331  -0.00058
   D144      -0.00144   0.00011   0.00063   0.00061   0.00125  -0.00019
   D145      -3.05906   0.00009   0.00448  -0.00374   0.00075  -3.05831
   D146      -3.14063  -0.00001   0.00346  -0.00116   0.00230  -3.13833
   D147       0.08494  -0.00003   0.00730  -0.00552   0.00180   0.08675
   D148      -1.00843   0.00009   0.00208   0.00403   0.00609  -1.00234
   D149       0.92803  -0.00001   0.00018   0.00500   0.00528   0.93331
   D150       3.07902   0.00004   0.00346   0.00320   0.00670   3.08572
   D151       2.04195   0.00012  -0.00205   0.00876   0.00666   2.04860
   D152      -2.30479   0.00002  -0.00396   0.00973   0.00585  -2.29893
   D153      -0.15379   0.00007  -0.00067   0.00793   0.00727  -0.14652
   D154      -1.31307  -0.00009  -0.00428  -0.00832  -0.01252  -1.32559
   D155       1.29978  -0.00009  -0.00395   0.00002  -0.00383   1.29595
   D156       2.96709  -0.00008  -0.00372  -0.01100  -0.01478   2.95230
   D157      -0.70325  -0.00008  -0.00339  -0.00266  -0.00610  -0.70934
   D158       0.85084  -0.00006  -0.00636  -0.00813  -0.01451   0.83633
   D159      -2.81950  -0.00006  -0.00603   0.00021  -0.00582  -2.82532
   D160       2.02346  -0.00007  -0.00117   0.00678   0.00555   2.02901
   D161      -0.60789  -0.00011  -0.00058  -0.00106  -0.00174  -0.60963
   D162      -0.34952   0.00000   0.02343   0.05675   0.08018  -0.26934
   D163       2.35055   0.00009   0.02359   0.06318   0.08674   2.43729
         Item               Value     Threshold  Converged?
 Maximum Force            0.001377     0.000450     NO 
 RMS     Force            0.000127     0.000300     YES
 Maximum Displacement     0.139622     0.001800     NO 
 RMS     Displacement     0.025870     0.001200     NO 
 Predicted change in Energy=-3.818268D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.074521   -2.767200    3.008755
      2          6           0       -2.421767   -3.603908    1.874340
      3          6           0       -1.187450   -2.945379    1.330876
      4          6           0       -0.985782   -2.193367    0.185695
      5          7           0        0.033305   -2.895442    2.022435
      6          6           0        0.916982   -2.130418    1.307760
      7          7           0        0.323971   -1.679642    0.189225
      8          6           0       -4.590468    0.070996    0.971748
      9          6           0       -4.978299    0.926599   -0.254793
     10          6           0       -4.949921    0.139878   -1.594873
     11          6           0       -3.579323   -0.445273   -1.887478
     12          8           0       -2.629949    0.487483   -2.151919
     13          8           0       -3.325326   -1.676851   -1.845261
     14          6           0       -1.791576    4.101925    2.671054
     15          6           0       -1.724287    4.235005    1.125909
     16          6           0       -0.674079    3.344634    0.528308
     17          6           0       -0.763277    2.124693   -0.120269
     18          7           0        0.701779    3.601682    0.633495
     19          6           0        1.391953    2.561635    0.070089
     20          7           0        0.528821    1.640473   -0.388689
     21          6           0        5.511021    0.232267    2.361423
     22          6           0        6.049551   -0.169151    0.969169
     23          6           0        4.948322   -0.287273   -0.049212
     24          6           0        3.582803   -0.104029    0.073821
     25          7           0        5.138580   -0.634956   -1.395479
     26          6           0        3.921643   -0.651692   -2.030955
     27          7           0        2.952473   -0.332044   -1.162160
     28         30           0        0.863202   -0.239735   -1.230520
     29          1           0       -3.988164   -3.259195    3.363118
     30          1           0       -3.340889   -1.768484    2.652087
     31          1           0       -2.400529   -2.657678    3.869032
     32          1           0       -3.133231   -3.721246    1.050533
     33          1           0       -2.193178   -4.614000    2.243071
     34          1           0       -1.680339   -2.014881   -0.625124
     35          1           0        0.231102   -3.364563    2.897480
     36          1           0        1.936303   -1.952037    1.606828
     37          1           0       -3.553070   -0.281012    0.896996
     38          1           0       -5.238655   -0.811103    1.053018
     39          1           0       -4.688463    0.650994    1.899088
     40          1           0       -5.993039    1.324043   -0.117474
     41          1           0       -4.306415    1.791986   -0.339424
     42          1           0       -5.668579   -0.685634   -1.563275
     43          1           0       -5.224097    0.815312   -2.414314
     44          1           0       -2.007508    3.067599    2.963293
     45          1           0       -2.583889    4.743521    3.073855
     46          1           0       -0.847805    4.400528    3.146166
     47          1           0       -2.692410    3.960670    0.693232
     48          1           0       -1.544397    5.283373    0.849850
     49          1           0       -1.645840    1.599820   -0.453684
     50          1           0        1.114494    4.432079    1.039736
     51          1           0        2.465756    2.520953   -0.006762
     52          1           0        5.003262    1.204024    2.328789
     53          1           0        4.809486   -0.516615    2.749274
     54          1           0        6.337930    0.312886    3.074640
     55          1           0        6.585359   -1.126322    1.047977
     56          1           0        6.788204    0.573536    0.634369
     57          1           0        3.025616    0.178650    0.951070
     58          1           0        6.029812   -0.838831   -1.832403
     59          1           0        3.786349   -0.886124   -3.074809
     60          8           0       -0.369134   -0.401444   -2.685965
     61          1           0       -0.386358   -1.084771   -3.378262
     62          1           0       -1.659244    0.100913   -2.437195
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723298      0.0967276      0.0851807
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.7447777079 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75870.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001697    0.000081    0.000110 Ang=  -0.20 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46735106     A.U. after   10 cycles
            NFock= 10  Conv=0.63D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75870.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000048897   -0.000038577    0.000206859
      3        6          -0.000204090   -0.000011286   -0.000216211
      4        6          -0.000011851   -0.000008901   -0.000101374
      5        7           0.000215373   -0.000092953    0.000085049
      6        6          -0.000127275   -0.000163018    0.000010476
      7        7           0.000117977    0.000369778   -0.000010659
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000070986   -0.000044533   -0.000138618
     10        6           0.000031379   -0.000093938    0.000157245
     11        6           0.000385459    0.000523166    0.000112173
     12        8          -0.000260974    0.000020870    0.000524117
     13        8          -0.000240989    0.000003686    0.000116827
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000028773   -0.000078156    0.000087532
     16        6          -0.000284453   -0.000122707   -0.000102610
     17        6           0.000067286    0.000072761    0.000109295
     18        7           0.000135924    0.000015868    0.000053992
     19        6           0.000135173    0.000086651   -0.000091484
     20        7          -0.000085228    0.000026819   -0.000036034
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000084326   -0.000060182   -0.000013470
     23        6          -0.000184682   -0.000135859    0.000387710
     24        6           0.000110396    0.000185769   -0.000057170
     25        7           0.000051886    0.000107758   -0.000242846
     26        6           0.000042086    0.000242671   -0.000046724
     27        7           0.000071313   -0.000357563   -0.000012636
     28       30          -0.000180470   -0.000066494    0.000097052
     29        1           0.000052964    0.000035748   -0.000008684
     30        1           0.000014392    0.000055724   -0.000015089
     31        1           0.000007934    0.000063535    0.000046038
     32        1          -0.000041370    0.000066509   -0.000055627
     33        1          -0.000018477   -0.000000398   -0.000077749
     34        1           0.000019800   -0.000030180   -0.000029202
     35        1          -0.000032495    0.000062959    0.000060719
     36        1           0.000004328    0.000023608   -0.000013321
     37        1          -0.000128873    0.000060964   -0.000087418
     38        1          -0.000026868   -0.000067471    0.000011213
     39        1          -0.000031047   -0.000003559    0.000022953
     40        1          -0.000011802    0.000032500   -0.000027064
     41        1           0.000044322    0.000032992    0.000057686
     42        1           0.000067200   -0.000060470   -0.000040256
     43        1          -0.000066279    0.000063382   -0.000042011
     44        1           0.000021344   -0.000009238   -0.000009786
     45        1          -0.000014316    0.000003757   -0.000018636
     46        1           0.000039232   -0.000026035   -0.000065009
     47        1          -0.000027608    0.000072112   -0.000020561
     48        1           0.000065236    0.000073738    0.000000994
     49        1           0.000067851   -0.000035467   -0.000078987
     50        1          -0.000035427    0.000027511    0.000017569
     51        1          -0.000019139    0.000008254   -0.000054137
     52        1           0.000025211    0.000025972   -0.000033873
     53        1           0.000008181   -0.000026759   -0.000030962
     54        1           0.000052525   -0.000007993   -0.000002561
     55        1           0.000037066    0.000000913   -0.000020863
     56        1          -0.000032239    0.000097435    0.000031929
     57        1          -0.000031671   -0.000032960   -0.000000228
     58        1           0.000021520   -0.000038960    0.000044988
     59        1          -0.000033723   -0.000100444    0.000014189
     60        8          -0.000925333    0.000624742    0.000776932
     61        1           0.000149371    0.000347283   -0.000212595
     62        1           0.000962893   -0.001563020   -0.001011112
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001563020 RMS     0.000216449

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001251130 RMS     0.000105256
 Search for a local minimum.
 Step number  28 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28
 DE= -4.90D-05 DEPred=-3.82D-05 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 1.90D-01 DXNew= 2.8275D+00 5.7024D-01
 Trust test= 1.28D+00 RLast= 1.90D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00041   0.00152   0.00199   0.00205   0.00231
     Eigenvalues ---    0.00243   0.00251   0.00352   0.00474   0.00605
     Eigenvalues ---    0.00777   0.00948   0.01046   0.01202   0.01326
     Eigenvalues ---    0.01431   0.01457   0.01609   0.01792   0.01829
     Eigenvalues ---    0.01844   0.01883   0.01905   0.01947   0.01993
     Eigenvalues ---    0.02048   0.02136   0.02200   0.02263   0.02306
     Eigenvalues ---    0.02474   0.02695   0.02818   0.03351   0.03692
     Eigenvalues ---    0.03867   0.03918   0.04027   0.04088   0.04203
     Eigenvalues ---    0.04433   0.04510   0.04780   0.04926   0.05279
     Eigenvalues ---    0.05337   0.05347   0.05377   0.05381   0.05432
     Eigenvalues ---    0.05455   0.05465   0.05514   0.05535   0.05544
     Eigenvalues ---    0.05672   0.06665   0.08030   0.08460   0.09075
     Eigenvalues ---    0.09276   0.09349   0.09407   0.10534   0.10806
     Eigenvalues ---    0.11176   0.12288   0.12485   0.12524   0.12835
     Eigenvalues ---    0.12911   0.13032   0.13454   0.13976   0.15113
     Eigenvalues ---    0.15343   0.15673   0.15939   0.15970   0.15981
     Eigenvalues ---    0.15991   0.15993   0.15997   0.15997   0.15999
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16007   0.16019
     Eigenvalues ---    0.16028   0.16036   0.16043   0.16068   0.16159
     Eigenvalues ---    0.16208   0.16341   0.17177   0.17954   0.20048
     Eigenvalues ---    0.21865   0.21986   0.22284   0.22360   0.22718
     Eigenvalues ---    0.22858   0.23033   0.23078   0.23496   0.23599
     Eigenvalues ---    0.24123   0.24227   0.24721   0.24961   0.25685
     Eigenvalues ---    0.26467   0.27058   0.27460   0.27676   0.28006
     Eigenvalues ---    0.29656   0.31103   0.31860   0.32016   0.32850
     Eigenvalues ---    0.33778   0.33855   0.33917   0.33934   0.33946
     Eigenvalues ---    0.33990   0.34003   0.34025   0.34059   0.34115
     Eigenvalues ---    0.34133   0.34171   0.34227   0.34264   0.34279
     Eigenvalues ---    0.34291   0.34315   0.34358   0.34373   0.34419
     Eigenvalues ---    0.34476   0.35195   0.35642   0.36207   0.36245
     Eigenvalues ---    0.36359   0.36417   0.36517   0.39203   0.39865
     Eigenvalues ---    0.39932   0.42871   0.42947   0.43257   0.45172
     Eigenvalues ---    0.45470   0.45528   0.45553   0.45595   0.45656
     Eigenvalues ---    0.46481   0.49899   0.50050   0.50235   0.54188
     Eigenvalues ---    0.54534   0.55379   0.58162   0.706041000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-1.05114879D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11614    0.31376   -0.43040   -0.25867    0.25916
 Iteration  1 RMS(Cart)=  0.00913719 RMS(Int)=  0.00008261
 Iteration  2 RMS(Cart)=  0.00007075 RMS(Int)=  0.00004064
 New curvilinear step failed, DQL= 4.20D-06 SP=-4.84D-03.
 ITry= 1 IFail=1 DXMaxC= 4.59D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   153 Max:0.612436E-05 RMS:0.191352     Conv:0.201025E-05
 Iteration  1 RMS(Cart)=  0.00923331 RMS(Int)=  0.00007707
 Iteration  2 RMS(Cart)=  0.00006552 RMS(Int)=  0.00003970
 New curvilinear step failed, DQL= 3.05D-06 SP=-2.09D-03.
 ITry= 2 IFail=1 DXMaxC= 4.37D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00940692 RMS(Int)=  0.00007266
 Iteration  2 RMS(Cart)=  0.00006061 RMS(Int)=  0.00003888
 New curvilinear step failed, DQL= 3.16D-06 SP=-6.17D-03.
 ITry= 3 IFail=1 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00964068 RMS(Int)=  0.00006850
 Iteration  2 RMS(Cart)=  0.00005730 RMS(Int)=  0.00003818
 New curvilinear step failed, DQL= 2.19D-06 SP=-5.11D-03.
 ITry= 4 IFail=1 DXMaxC= 4.02D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00993629 RMS(Int)=  0.00006484
 Iteration  2 RMS(Cart)=  0.00005533 RMS(Int)=  0.00003757
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00003757
 ITry= 5 IFail=0 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00002  -0.00003   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00016   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00001   0.00001   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00014   0.00001   0.00000   0.00000  -8.67309
    Y8       -0.03652  -0.00004  -0.00001   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00007  -0.00001   0.00000   0.00000   1.84605
   X14       -3.41501   0.00008   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00002  -0.00001   0.00000   0.00000   7.49807
   Z14        5.29476  -0.00009   0.00001   0.00000   0.00000   5.29476
   X21       10.43327   0.00010   0.00002   0.00000   0.00000  10.43327
   Y21        0.31747   0.00006   0.00001   0.00000   0.00000   0.31747
   Z21        4.33660   0.00005  -0.00001   0.00000   0.00000   4.33660
    R1        2.93551   0.00000  -0.00080   0.00018  -0.00072   2.93479
    R2        2.07214  -0.00006   0.00000  -0.00012  -0.00004   2.07210
    R3        2.06629   0.00005  -0.00009   0.00018   0.00001   2.06630
    R4        2.07555   0.00005   0.00010   0.00009   0.00016   2.07571
    R5        2.83620  -0.00001  -0.00006   0.00019   0.00005   2.83625
    R6        2.06889   0.00006  -0.00006   0.00013   0.00002   2.06891
    R7        2.07741  -0.00003   0.00029  -0.00008   0.00023   2.07765
    R8        2.61686   0.00003  -0.00011  -0.00003  -0.00014   2.61672
    R9        2.65302   0.00017   0.00000   0.00044   0.00027   2.65330
   R10        2.65866   0.00005   0.00005  -0.00008  -0.00001   2.65866
   R11        2.04553   0.00000  -0.00005  -0.00013  -0.00012   2.04541
   R12        2.58893  -0.00004   0.00007   0.00008   0.00013   2.58906
   R13        1.91311   0.00001   0.00001   0.00003   0.00002   1.91313
   R14        2.53954   0.00003   0.00006   0.00008   0.00011   2.53965
   R15        2.03554   0.00000  -0.00010   0.00005  -0.00007   2.03547
   R16        3.95480  -0.00020   0.00199  -0.00122   0.00124   3.95605
   R17        2.91953  -0.00012  -0.00048  -0.00005  -0.00048   2.91906
   R18        2.07499  -0.00013   0.00003  -0.00029  -0.00013   2.07487
   R19        2.07427   0.00007   0.00002   0.00006   0.00001   2.07428
   R20        2.07523   0.00002   0.00015  -0.00001   0.00014   2.07537
   R21        2.93702  -0.00018  -0.00048  -0.00077  -0.00096   2.93606
   R22        2.07570   0.00002   0.00020   0.00002   0.00021   2.07591
   R23        2.07654   0.00005   0.00019   0.00010   0.00025   2.07679
   R24        2.86999   0.00000   0.00041   0.00016   0.00051   2.87051
   R25        2.06917   0.00000   0.00017   0.00009   0.00022   2.06940
   R26        2.07256   0.00009  -0.00008   0.00014   0.00001   2.07257
   R27        2.56424  -0.00051   0.00011  -0.00057  -0.00020   2.56404
   R28        2.37766  -0.00009   0.00052  -0.00014   0.00049   2.37816
   R29        2.04675   0.00041   0.00204   0.00279   0.00365   2.05040
   R30        6.36313   0.00013   0.01404   0.03312   0.03394   6.39707
   R31        2.93347   0.00000   0.00008  -0.00011   0.00001   2.93348
   R32        2.07169   0.00000   0.00001   0.00000   0.00005   2.07174
   R33        2.07152   0.00001   0.00010   0.00001   0.00007   2.07159
   R34        2.07491   0.00000  -0.00004   0.00006  -0.00001   2.07491
   R35        2.83637   0.00004   0.00025  -0.00009   0.00023   2.83660
   R36        2.06986   0.00002  -0.00002  -0.00003  -0.00003   2.06983
   R37        2.07667   0.00008  -0.00004   0.00021   0.00009   2.07677
   R38        2.61634  -0.00002   0.00005  -0.00010   0.00002   2.61636
   R39        2.65244   0.00016   0.00007   0.00039   0.00030   2.65274
   R40        2.65642  -0.00002   0.00059   0.00026   0.00077   2.65719
   R41        2.04018  -0.00001   0.00004   0.00020   0.00016   2.04034
   R42        2.58793   0.00004  -0.00021  -0.00012  -0.00028   2.58766
   R43        1.91313   0.00002  -0.00001   0.00001   0.00000   1.91313
   R44        2.53816   0.00007  -0.00024   0.00009  -0.00018   2.53798
   R45        2.03583  -0.00001   0.00004  -0.00009  -0.00001   2.03582
   R46        3.94390   0.00007   0.00015   0.00046   0.00046   3.94437
   R47        2.92115  -0.00011  -0.00052  -0.00023  -0.00067   2.92048
   R48        2.07285   0.00001   0.00018   0.00002   0.00022   2.07307
   R49        2.07302   0.00000   0.00016   0.00002   0.00016   2.07319
   R50        2.06919   0.00004  -0.00009   0.00005  -0.00008   2.06911
   R51        2.84324  -0.00003   0.00017  -0.00004   0.00018   2.84342
   R52        2.07825   0.00002   0.00014  -0.00002   0.00013   2.07838
   R53        2.07808   0.00004  -0.00001   0.00004   0.00002   2.07810
   R54        2.61395  -0.00006  -0.00015  -0.00008  -0.00014   2.61381
   R55        2.65203   0.00018   0.00013   0.00023   0.00025   2.65228
   R56        2.65704   0.00004   0.00088   0.00028   0.00109   2.65813
   R57        2.03524   0.00001  -0.00004   0.00000  -0.00004   2.03520
   R58        2.59454   0.00001  -0.00028  -0.00015  -0.00040   2.59413
   R59        1.91485   0.00001   0.00000   0.00001   0.00001   1.91485
   R60        2.53271   0.00002   0.00001   0.00000   0.00001   2.53271
   R61        2.03784   0.00001   0.00004   0.00002   0.00005   2.03789
   R62        3.95411   0.00012   0.00022   0.00168   0.00126   3.95537
   R63        3.61680  -0.00012   0.00011   0.00049   0.00042   3.61722
   R64        1.83849  -0.00011  -0.00011  -0.00019  -0.00026   1.83823
   R65        2.65816  -0.00125  -0.00138  -0.00593  -0.00499   2.65317
    A1        1.92245   0.00002  -0.00008   0.00011  -0.00002   1.92243
    A2        1.93492  -0.00003   0.00049  -0.00024   0.00036   1.93528
    A3        1.94748   0.00007   0.00026   0.00031   0.00046   1.94794
    A4        1.88836   0.00001  -0.00016   0.00008  -0.00013   1.88823
    A5        1.87855  -0.00002  -0.00032   0.00017  -0.00024   1.87831
    A6        1.89010  -0.00004  -0.00022  -0.00043  -0.00047   1.88962
    A7        1.95378  -0.00008   0.00094   0.00042   0.00117   1.95495
    A8        1.91151   0.00003   0.00048  -0.00032   0.00028   1.91180
    A9        1.91489   0.00004  -0.00006   0.00042   0.00021   1.91509
   A10        1.88494   0.00000   0.00013  -0.00043  -0.00012   1.88481
   A11        1.93222   0.00002  -0.00118  -0.00003  -0.00119   1.93103
   A12        1.86402  -0.00001  -0.00035  -0.00010  -0.00042   1.86361
   A13        2.28829   0.00012   0.00115   0.00046   0.00138   2.28967
   A14        2.15598  -0.00013  -0.00075  -0.00032  -0.00093   2.15505
   A15        1.83528   0.00001  -0.00004  -0.00016  -0.00014   1.83514
   A16        1.90900  -0.00001   0.00000   0.00025   0.00016   1.90916
   A17        2.23388   0.00001  -0.00030  -0.00016  -0.00040   2.23349
   A18        2.14006   0.00000   0.00030  -0.00016   0.00020   2.14027
   A19        1.90050  -0.00005   0.00014  -0.00010   0.00008   1.90058
   A20        2.18852   0.00002  -0.00016  -0.00001  -0.00017   2.18835
   A21        2.19399   0.00003   0.00001   0.00013   0.00009   2.19408
   A22        1.91439   0.00006  -0.00020   0.00011  -0.00015   1.91424
   A23        2.16280   0.00000  -0.00021   0.00020  -0.00009   2.16271
   A24        2.20572  -0.00005   0.00044  -0.00030   0.00027   2.20599
   A25        1.86545  -0.00001   0.00008  -0.00011   0.00002   1.86547
   A26        2.08220  -0.00019  -0.00054  -0.00022  -0.00072   2.08148
   A27        2.32093   0.00020   0.00073   0.00030   0.00095   2.32188
   A28        1.93977  -0.00015   0.00075  -0.00081   0.00024   1.94001
   A29        1.93434   0.00004  -0.00008   0.00020   0.00005   1.93439
   A30        1.93426   0.00003  -0.00076   0.00030  -0.00059   1.93367
   A31        1.88107   0.00003  -0.00022  -0.00010  -0.00027   1.88081
   A32        1.88716   0.00007  -0.00012   0.00046   0.00014   1.88730
   A33        1.88517  -0.00002   0.00044  -0.00003   0.00045   1.88561
   A34        1.98189  -0.00018   0.00088  -0.00093   0.00028   1.98217
   A35        1.91033   0.00009  -0.00089   0.00087  -0.00038   1.90995
   A36        1.92175   0.00000  -0.00002  -0.00061  -0.00035   1.92140
   A37        1.88369   0.00003  -0.00014   0.00039   0.00011   1.88380
   A38        1.89766   0.00010   0.00035   0.00047   0.00064   1.89830
   A39        1.86454  -0.00003  -0.00023  -0.00014  -0.00032   1.86421
   A40        1.95803   0.00021   0.00021   0.00043   0.00049   1.95852
   A41        1.92278   0.00002  -0.00008  -0.00015  -0.00021   1.92257
   A42        1.90489  -0.00010   0.00012   0.00076   0.00060   1.90550
   A43        1.88325  -0.00015  -0.00033  -0.00100  -0.00092   1.88233
   A44        1.89540  -0.00001   0.00001   0.00048   0.00028   1.89568
   A45        1.89841   0.00003   0.00006  -0.00056  -0.00027   1.89814
   A46        1.98679   0.00023  -0.00049   0.00129   0.00037   1.98716
   A47        2.15658  -0.00017  -0.00094  -0.00101  -0.00157   2.15501
   A48        2.13904  -0.00006   0.00148  -0.00021   0.00129   2.14033
   A49        2.01865   0.00038   0.00139   0.00222   0.00236   2.02102
   A50        1.55960  -0.00023  -0.00245  -0.00561  -0.00574   1.55386
   A51        1.93345   0.00000   0.00024  -0.00010   0.00016   1.93361
   A52        1.92507   0.00000   0.00003   0.00001   0.00005   1.92512
   A53        1.94995  -0.00009   0.00002  -0.00015  -0.00007   1.94988
   A54        1.88798   0.00002  -0.00024   0.00022  -0.00012   1.88786
   A55        1.88655   0.00002   0.00001  -0.00017  -0.00012   1.88643
   A56        1.87873   0.00006  -0.00007   0.00022   0.00009   1.87881
   A57        1.95604  -0.00003   0.00026  -0.00019   0.00023   1.95627
   A58        1.91071   0.00000   0.00045   0.00014   0.00053   1.91125
   A59        1.91657   0.00002  -0.00040   0.00008  -0.00039   1.91618
   A60        1.88871   0.00006   0.00054   0.00021   0.00065   1.88936
   A61        1.92982  -0.00003  -0.00069  -0.00028  -0.00088   1.92894
   A62        1.85917  -0.00001  -0.00016   0.00006  -0.00012   1.85905
   A63        2.29713   0.00023   0.00130   0.00139   0.00216   2.29929
   A64        2.15004  -0.00019  -0.00118  -0.00142  -0.00205   2.14798
   A65        1.83343  -0.00005   0.00002  -0.00002  -0.00001   1.83342
   A66        1.91108   0.00005  -0.00021  -0.00002  -0.00022   1.91086
   A67        2.24684   0.00008   0.00052   0.00101   0.00112   2.24796
   A68        2.12347  -0.00012  -0.00018  -0.00089  -0.00073   2.12275
   A69        1.90085   0.00002   0.00009   0.00001   0.00010   1.90095
   A70        2.18939  -0.00005  -0.00018  -0.00022  -0.00032   2.18907
   A71        2.19267   0.00003   0.00006   0.00021   0.00018   2.19285
   A72        1.91507  -0.00005   0.00010   0.00002   0.00012   1.91519
   A73        2.16561   0.00005  -0.00003  -0.00003  -0.00006   2.16555
   A74        2.20218   0.00001  -0.00010   0.00001  -0.00011   2.20207
   A75        1.86421   0.00003   0.00000   0.00000  -0.00002   1.86419
   A76        2.13486  -0.00004  -0.00019   0.00022  -0.00002   2.13484
   A77        2.28192   0.00000  -0.00002  -0.00064  -0.00044   2.28148
   A78        1.94392  -0.00004  -0.00008  -0.00012  -0.00017   1.94375
   A79        1.94330  -0.00004   0.00004   0.00008   0.00010   1.94340
   A80        1.92057  -0.00004   0.00042  -0.00015   0.00033   1.92090
   A81        1.89576   0.00005  -0.00053   0.00007  -0.00050   1.89526
   A82        1.87940   0.00003   0.00022   0.00008   0.00026   1.87966
   A83        1.87855   0.00004  -0.00007   0.00005  -0.00003   1.87852
   A84        1.95521  -0.00011   0.00050  -0.00036   0.00036   1.95558
   A85        1.90838   0.00002  -0.00013   0.00042   0.00008   1.90846
   A86        1.91011   0.00002   0.00024  -0.00013   0.00015   1.91026
   A87        1.91428   0.00004  -0.00021   0.00027  -0.00007   1.91420
   A88        1.91621   0.00004  -0.00042  -0.00043  -0.00070   1.91550
   A89        1.85706   0.00000   0.00000   0.00027   0.00017   1.85722
   A90        2.28093   0.00011   0.00093   0.00073   0.00146   2.28239
   A91        2.17673  -0.00009  -0.00097  -0.00075  -0.00151   2.17522
   A92        1.82552  -0.00002   0.00004   0.00004   0.00006   1.82558
   A93        1.92078   0.00002  -0.00007   0.00002  -0.00008   1.92071
   A94        2.23692   0.00002   0.00014   0.00018   0.00025   2.23717
   A95        2.12545  -0.00004  -0.00008  -0.00017  -0.00017   2.12527
   A96        1.90378  -0.00002   0.00008  -0.00012   0.00003   1.90381
   A97        2.19287  -0.00003   0.00009  -0.00018  -0.00003   2.19285
   A98        2.18653   0.00005  -0.00017   0.00031   0.00001   2.18653
   A99        1.91559  -0.00001   0.00022   0.00023   0.00038   1.91597
   A100       2.16746   0.00003   0.00006   0.00006   0.00009   2.16755
   A101       2.20013  -0.00002  -0.00029  -0.00029  -0.00047   2.19966
   A102       1.85910   0.00002  -0.00027  -0.00017  -0.00038   1.85872
   A103       2.05917  -0.00007  -0.00091   0.00066  -0.00039   2.05878
   A104       2.36226   0.00005   0.00135  -0.00029   0.00105   2.36331
   A105       1.88066   0.00007   0.00005   0.00169   0.00108   1.88173
   A106       1.77701   0.00008  -0.00022   0.00005  -0.00014   1.77687
   A107       1.86696  -0.00010   0.00010   0.00112   0.00077   1.86773
   A108       1.75844  -0.00001  -0.00143  -0.00024  -0.00156   1.75688
   A109       1.85427   0.00001   0.00065  -0.00032   0.00046   1.85473
   A110       2.29698  -0.00002   0.00071  -0.00164  -0.00033   2.29665
   A111       2.22922  -0.00002   0.00040   0.00171   0.00148   2.23071
   A112       2.01072   0.00023   0.00017  -0.00094  -0.00031   2.01041
   A113       1.93955  -0.00019   0.00044   0.00176   0.00131   1.94086
   A114       1.38471  -0.00011  -0.00224  -0.01020  -0.00846   1.37626
   A115       3.05253  -0.00036  -0.00088   0.00000  -0.00085   3.05168
    D1        3.11225  -0.00002  -0.00168   0.00056  -0.00135   3.11090
    D2        1.02213   0.00001  -0.00277   0.00104  -0.00213   1.02000
    D3       -1.01858  -0.00001  -0.00259   0.00111  -0.00192  -1.02050
    D4        1.02272  -0.00002  -0.00174   0.00054  -0.00141   1.02131
    D5       -1.06739   0.00002  -0.00283   0.00102  -0.00219  -1.06959
    D6       -3.10811  -0.00001  -0.00264   0.00110  -0.00198  -3.11009
    D7       -1.08560   0.00001  -0.00198   0.00105  -0.00137  -1.08697
    D8        3.10747   0.00004  -0.00306   0.00153  -0.00215   3.10532
    D9        1.06675   0.00001  -0.00288   0.00160  -0.00193   1.06482
   D10       -1.75341  -0.00003  -0.00802   0.00281  -0.00632  -1.75973
   D11        1.28241  -0.00006  -0.00322   0.00261  -0.00164   1.28077
   D12        0.35222  -0.00004  -0.00676   0.00238  -0.00533   0.34689
   D13       -2.89515  -0.00007  -0.00196   0.00218  -0.00065  -2.89580
   D14        2.38724  -0.00004  -0.00776   0.00199  -0.00656   2.38067
   D15       -0.86013  -0.00007  -0.00296   0.00179  -0.00188  -0.86201
   D16        3.03544  -0.00009   0.00432  -0.00057   0.00398   3.03941
   D17       -0.12932  -0.00006   0.00467  -0.00385   0.00236  -0.12697
   D18       -0.01485  -0.00005   0.00023  -0.00038  -0.00001  -0.01486
   D19        3.10358  -0.00002   0.00057  -0.00366  -0.00163   3.10195
   D20       -3.05201   0.00005  -0.00540   0.00022  -0.00525  -3.05726
   D21        0.10894  -0.00002  -0.00486  -0.00101  -0.00546   0.10348
   D22        0.00707   0.00004  -0.00157   0.00011  -0.00150   0.00557
   D23       -3.11516  -0.00003  -0.00103  -0.00113  -0.00171  -3.11687
   D24        0.01738   0.00005   0.00121   0.00052   0.00153   0.01891
   D25       -2.96454   0.00000  -0.00036   0.00066   0.00005  -2.96449
   D26       -3.10254   0.00002   0.00090   0.00359   0.00306  -3.09948
   D27        0.19873  -0.00003  -0.00067   0.00374   0.00157   0.20030
   D28        0.00365  -0.00001   0.00241   0.00022   0.00254   0.00619
   D29       -3.11398  -0.00004   0.00103  -0.00008   0.00097  -3.11300
   D30        3.12580   0.00006   0.00187   0.00146   0.00275   3.12855
   D31        0.00818   0.00003   0.00049   0.00116   0.00118   0.00936
   D32       -0.01272  -0.00002  -0.00221  -0.00044  -0.00248  -0.01520
   D33        2.93819  -0.00002  -0.00051  -0.00069  -0.00095   2.93724
   D34        3.10417   0.00001  -0.00079  -0.00013  -0.00087   3.10330
   D35       -0.22811   0.00001   0.00091  -0.00038   0.00066  -0.22745
   D36        1.60884  -0.00002  -0.00383  -0.00001  -0.00385   1.60498
   D37       -2.83318   0.00002  -0.00547   0.00026  -0.00529  -2.83847
   D38       -0.37866  -0.00001  -0.00466  -0.00099  -0.00527  -0.38393
   D39       -1.32326  -0.00004  -0.00577   0.00025  -0.00563  -1.32888
   D40        0.51791   0.00000  -0.00741   0.00052  -0.00706   0.51085
   D41        2.97243  -0.00004  -0.00660  -0.00073  -0.00704   2.96539
   D42        1.10717   0.00000   0.00132  -0.00170   0.00033   1.10750
   D43       -3.06992  -0.00002   0.00110  -0.00120   0.00038  -3.06954
   D44       -1.02528  -0.00001   0.00027  -0.00120  -0.00044  -1.02572
   D45       -0.98418   0.00003   0.00115  -0.00117   0.00047  -0.98371
   D46        1.12191   0.00001   0.00093  -0.00066   0.00053   1.12244
   D47       -3.11663   0.00002   0.00010  -0.00067  -0.00029  -3.11693
   D48       -3.07705   0.00001   0.00115  -0.00145   0.00027  -3.07678
   D49       -0.97095  -0.00001   0.00093  -0.00095   0.00032  -0.97063
   D50        1.07369   0.00000   0.00010  -0.00096  -0.00050   1.07319
   D51       -1.02878   0.00005   0.00025   0.00331   0.00221  -1.02658
   D52        1.06959   0.00001  -0.00009   0.00223   0.00122   1.07081
   D53       -3.13030  -0.00001   0.00002   0.00192   0.00114  -3.12917
   D54        3.13337   0.00003   0.00091   0.00253   0.00243   3.13580
   D55       -1.05144   0.00000   0.00057   0.00145   0.00144  -1.05000
   D56        1.03185  -0.00002   0.00068   0.00114   0.00136   1.03321
   D57        1.11697   0.00000   0.00107   0.00224   0.00242   1.11938
   D58       -3.06784  -0.00004   0.00074   0.00115   0.00142  -3.06641
   D59       -0.98455  -0.00005   0.00084   0.00085   0.00134  -0.98321
   D60       -1.18369  -0.00004  -0.00996  -0.00221  -0.01134  -1.19503
   D61        1.91650   0.00009  -0.00833  -0.00056  -0.00871   1.90779
   D62        2.97831  -0.00010  -0.00976  -0.00162  -0.01076   2.96755
   D63       -0.20468   0.00004  -0.00813   0.00003  -0.00813  -0.21281
   D64        0.92332  -0.00004  -0.00967  -0.00066  -0.01009   0.91323
   D65       -2.25967   0.00010  -0.00804   0.00099  -0.00746  -2.26713
   D66       -3.06503   0.00031  -0.00289   0.00317  -0.00098  -3.06600
   D67        0.11749   0.00018  -0.00444   0.00156  -0.00350   0.11399
   D68        2.92543  -0.00012   0.00231  -0.00357   0.00014   2.92558
   D69       -0.26109   0.00003   0.00403  -0.00174   0.00297  -0.25812
   D70       -1.56255   0.00003  -0.01456  -0.05574  -0.04804  -1.61059
   D71        0.83145   0.00009  -0.00099   0.00834   0.00396   0.83541
   D72       -1.02598  -0.00002  -0.00350  -0.00195  -0.00467  -1.03064
   D73        1.06979   0.00003  -0.00235  -0.00172  -0.00335   1.06644
   D74        3.10514   0.00003  -0.00250  -0.00152  -0.00341   3.10173
   D75       -3.11579  -0.00004  -0.00336  -0.00216  -0.00465  -3.12044
   D76       -1.02002   0.00001  -0.00221  -0.00193  -0.00334  -1.02336
   D77        1.01533   0.00001  -0.00237  -0.00173  -0.00340   1.01194
   D78        1.07850  -0.00005  -0.00331  -0.00234  -0.00475   1.07375
   D79       -3.10892   0.00000  -0.00216  -0.00210  -0.00344  -3.11235
   D80       -1.07356   0.00000  -0.00232  -0.00191  -0.00350  -1.07706
   D81        1.77189  -0.00003  -0.00148   0.00936   0.00416   1.77605
   D82       -1.28034  -0.00002  -0.00369   0.01035   0.00253  -1.27781
   D83       -0.33666  -0.00005  -0.00258   0.00916   0.00292  -0.33373
   D84        2.89430  -0.00004  -0.00479   0.01015   0.00129   2.89559
   D85       -2.36671  -0.00005  -0.00231   0.00912   0.00317  -2.36354
   D86        0.86424  -0.00004  -0.00452   0.01011   0.00155   0.86579
   D87       -3.05100   0.00004  -0.00105   0.00148  -0.00021  -3.05120
   D88        0.15495   0.00002  -0.00319  -0.00020  -0.00332   0.15163
   D89        0.01318   0.00002   0.00079   0.00055   0.00110   0.01428
   D90       -3.06406   0.00001  -0.00134  -0.00113  -0.00201  -3.06607
   D91        3.06748   0.00002   0.00131  -0.00055   0.00100   3.06848
   D92       -0.09810   0.00000  -0.00019  -0.00103  -0.00080  -0.09890
   D93       -0.00497   0.00001  -0.00048   0.00013  -0.00039  -0.00536
   D94        3.11263  -0.00001  -0.00198  -0.00035  -0.00219   3.11044
   D95       -0.01673  -0.00005  -0.00083  -0.00104  -0.00143  -0.01816
   D96        3.06059  -0.00005  -0.00386  -0.00705  -0.00805   3.05254
   D97        3.06589  -0.00003   0.00117   0.00058   0.00150   3.06739
   D98       -0.13998  -0.00002  -0.00187  -0.00543  -0.00512  -0.14510
   D99       -0.00543  -0.00005  -0.00003  -0.00080  -0.00050  -0.00593
   D100       3.11011  -0.00002  -0.00176  -0.00102  -0.00239   3.10772
   D101      -3.12297  -0.00002   0.00149  -0.00031   0.00131  -3.12166
   D102      -0.00744   0.00000  -0.00025  -0.00054  -0.00057  -0.00801
   D103       0.01341   0.00006   0.00052   0.00111   0.00117   0.01458
   D104      -3.05648   0.00005   0.00390   0.00778   0.00853  -3.04794
   D105      -3.10144   0.00004   0.00229   0.00134   0.00310  -3.09834
   D106       0.11186   0.00003   0.00568   0.00801   0.01046   0.12232
   D107      -1.19900   0.00009  -0.00516   0.00067  -0.00476  -1.20376
   D108      -3.05320  -0.00002  -0.00438   0.00021  -0.00431  -3.05751
   D109       0.79695   0.00001  -0.00470   0.00258  -0.00315   0.79380
   D110       1.86135   0.00010  -0.00899  -0.00690  -0.01310   1.84825
   D111       0.00714  -0.00001  -0.00821  -0.00735  -0.01266  -0.00551
   D112      -2.42589   0.00002  -0.00853  -0.00498  -0.01150  -2.43739
   D113      -1.05457  -0.00001  -0.00077  -0.00143  -0.00163  -1.05620
   D114       3.10274   0.00000  -0.00074  -0.00182  -0.00184   3.10091
   D115       1.07496  -0.00003  -0.00080  -0.00231  -0.00217   1.07279
   D116       1.06434   0.00000  -0.00147  -0.00137  -0.00231   1.06202
   D117      -1.06154   0.00001  -0.00144  -0.00176  -0.00252  -1.06406
   D118      -3.08932  -0.00001  -0.00150  -0.00225  -0.00286  -3.09218
   D119      -3.13744   0.00000  -0.00126  -0.00136  -0.00206  -3.13950
   D120       1.01987   0.00001  -0.00123  -0.00175  -0.00227   1.01760
   D121      -1.00791  -0.00002  -0.00129  -0.00223  -0.00261  -1.01052
   D122      -0.00638   0.00007  -0.00497   0.00301  -0.00315  -0.00953
   D123       3.14018   0.00005  -0.00671   0.00038  -0.00646   3.13373
   D124       2.11612   0.00005  -0.00495   0.00348  -0.00285   2.11326
   D125      -1.02051   0.00002  -0.00668   0.00085  -0.00616  -1.02667
   D126      -2.13241   0.00010  -0.00532   0.00372  -0.00310  -2.13551
   D127       1.01415   0.00008  -0.00706   0.00109  -0.00640   1.00774
   D128      -3.13791   0.00005  -0.00136   0.00071  -0.00092  -3.13884
   D129       0.01272  -0.00001   0.00054  -0.00270  -0.00108   0.01164
   D130      -0.00054   0.00008   0.00011   0.00294   0.00188   0.00134
   D131      -3.13309   0.00001   0.00202  -0.00047   0.00173  -3.13136
   D132       3.13812  -0.00006   0.00095  -0.00024   0.00080   3.13892
   D133      -0.00643   0.00003   0.00180   0.00236   0.00321  -0.00322
   D134       0.00042  -0.00008  -0.00040  -0.00230  -0.00179  -0.00138
   D135       3.13906   0.00001   0.00044   0.00030   0.00062   3.13968
   D136       0.00047  -0.00005   0.00022  -0.00252  -0.00130  -0.00083
   D137       3.07565  -0.00002   0.00235  -0.00003   0.00231   3.07797
   D138       3.13370   0.00001  -0.00154   0.00063  -0.00115   3.13255
   D139      -0.07430   0.00004   0.00060   0.00312   0.00246  -0.07184
   D140      -0.00014   0.00005   0.00056   0.00083   0.00107   0.00092
   D141       3.13807   0.00008  -0.00132   0.00177  -0.00025   3.13782
   D142      -3.13879  -0.00003  -0.00028  -0.00176  -0.00133  -3.14013
   D143      -0.00058   0.00000  -0.00216  -0.00082  -0.00265  -0.00324
   D144      -0.00019   0.00000  -0.00048   0.00100   0.00012  -0.00007
   D145      -3.05831  -0.00002  -0.00302  -0.00218  -0.00432  -3.06262
   D146      -3.13833  -0.00003   0.00145   0.00003   0.00147  -3.13686
   D147       0.08675  -0.00006  -0.00109  -0.00314  -0.00297   0.08378
   D148      -1.00234   0.00001   0.00118   0.00259   0.00272  -0.99962
   D149       0.93331   0.00010   0.00073   0.00432   0.00336   0.93667
   D150       3.08572   0.00008   0.00061   0.00220   0.00196   3.08768
   D151       2.04860   0.00004   0.00397   0.00600   0.00755   2.05616
   D152      -2.29893   0.00013   0.00352   0.00773   0.00819  -2.29074
   D153      -0.14652   0.00011   0.00340   0.00562   0.00679  -0.13973
   D154      -1.32559  -0.00007  -0.00265  -0.01122  -0.00938  -1.33497
   D155       1.29595  -0.00004  -0.00019  -0.00490  -0.00324   1.29271
   D156       2.95230  -0.00011  -0.00307  -0.01351  -0.01119   2.94112
   D157      -0.70934  -0.00008  -0.00061  -0.00719  -0.00505  -0.71439
   D158       0.83633  -0.00008  -0.00218  -0.01129  -0.00895   0.82737
   D159      -2.82532  -0.00006   0.00028  -0.00497  -0.00281  -2.82813
   D160       2.02901   0.00000   0.00179   0.00266   0.00354   2.03255
   D161      -0.60963  -0.00012  -0.00052  -0.00279  -0.00200  -0.61164
   D162      -0.26934   0.00005   0.01750   0.06271   0.05511  -0.21424
   D163       2.43729   0.00010   0.01957   0.06813   0.06039   2.49768
         Item               Value     Threshold  Converged?
 Maximum Force            0.001258     0.000450     NO 
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.044475     0.001800     NO 
 RMS     Displacement     0.009913     0.001200     NO 
 Predicted change in Energy=-2.054900D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.076236   -2.771887    3.011274
      2          6           0       -2.428527   -3.601324    1.869175
      3          6           0       -1.194177   -2.942602    1.325947
      4          6           0       -0.990979   -2.188801    0.182307
      5          7           0        0.028109   -2.899723    2.015566
      6          6           0        0.914660   -2.138519    1.300239
      7          7           0        0.321040   -1.680895    0.184743
      8          6           0       -4.590990    0.066427    0.973543
      9          6           0       -4.974361    0.930743   -0.247963
     10          6           0       -4.947346    0.152759   -1.592578
     11          6           0       -3.579333   -0.438361   -1.886680
     12          8           0       -2.627145    0.489653   -2.157076
     13          8           0       -3.332023   -1.671506   -1.842755
     14          6           0       -1.791667    4.096915    2.673184
     15          6           0       -1.717120    4.237415    1.129022
     16          6           0       -0.669503    3.344116    0.530941
     17          6           0       -0.760436    2.130104   -0.128452
     18          7           0        0.707037    3.593576    0.647044
     19          6           0        1.395815    2.554871    0.079824
     20          7           0        0.531495    1.641269   -0.391383
     21          6           0        5.510152    0.225597    2.365983
     22          6           0        6.048061   -0.174000    0.973362
     23          6           0        4.946904   -0.289836   -0.045496
     24          6           0        3.580965   -0.109469    0.076306
     25          7           0        5.140139   -0.628614   -1.393747
     26          6           0        3.924331   -0.645393   -2.030920
     27          7           0        2.952716   -0.333019   -1.162204
     28         30           0        0.862927   -0.239587   -1.233537
     29          1           0       -3.990603   -3.263936    3.363628
     30          1           0       -3.340414   -1.769468    2.663467
     31          1           0       -2.400431   -2.670951    3.871289
     32          1           0       -3.142614   -3.712006    1.046704
     33          1           0       -2.200315   -4.614551    2.229821
     34          1           0       -1.685815   -2.006613   -0.627363
     35          1           0        0.224733   -3.370713    2.889885
     36          1           0        1.935584   -1.966556    1.597464
     37          1           0       -3.554733   -0.288589    0.898186
     38          1           0       -5.242027   -0.814144    1.048450
     39          1           0       -4.688467    0.641550    1.904058
     40          1           0       -5.987961    1.330796   -0.108936
     41          1           0       -4.299566    1.794674   -0.325777
     42          1           0       -5.669975   -0.669652   -1.567253
     43          1           0       -5.217052    0.834175   -2.408548
     44          1           0       -2.019406    3.063385    2.959302
     45          1           0       -2.578846    4.744562    3.076469
     46          1           0       -0.846617    4.383142    3.153334
     47          1           0       -2.685137    3.972228    0.690490
     48          1           0       -1.528794    5.286052    0.859494
     49          1           0       -1.642859    1.610629   -0.470847
     50          1           0        1.120849    4.419439    1.061333
     51          1           0        2.469801    2.510657    0.007739
     52          1           0        5.004571    1.198677    2.335069
     53          1           0        4.806224   -0.522180    2.751870
     54          1           0        6.336713    0.302509    3.079948
     55          1           0        6.583368   -1.131662    1.050576
     56          1           0        6.786867    0.568846    0.639220
     57          1           0        3.021751    0.168123    0.953864
     58          1           0        6.032433   -0.828806   -1.830217
     59          1           0        3.791171   -0.873596   -3.076457
     60          8           0       -0.366983   -0.398513   -2.691631
     61          1           0       -0.380275   -1.076121   -3.389423
     62          1           0       -1.655798    0.099960   -2.443263
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723295      0.0967032      0.0851982
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.6652502845 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75866.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000840    0.000137    0.000435 Ang=  -0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46737119     A.U. after    9 cycles
            NFock=  9  Conv=0.99D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75866.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000098455   -0.000143877    0.000046663
      3        6          -0.000039396   -0.000064102   -0.000036098
      4        6          -0.000072762    0.000033629   -0.000076421
      5        7           0.000290337   -0.000187935   -0.000077954
      6        6          -0.000361324    0.000088128    0.000230416
      7        7           0.000245330    0.000246482   -0.000228234
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000124628    0.000148583   -0.000001881
     10        6           0.000045130   -0.000275601   -0.000089409
     11        6           0.000100593    0.000376862   -0.000240544
     12        8           0.000134435   -0.000273384    0.000612037
     13        8          -0.000017698    0.000360318    0.000191987
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000024387   -0.000096148    0.000014849
     16        6          -0.000184055    0.000036905   -0.000127421
     17        6           0.000198140   -0.000118574    0.000300303
     18        7           0.000085803    0.000067466   -0.000030671
     19        6           0.000212991    0.000106535   -0.000116026
     20        7          -0.000348014    0.000035743   -0.000072750
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000057953   -0.000113104   -0.000113596
     23        6           0.000010318    0.000103342    0.000200421
     24        6          -0.000028296   -0.000035437   -0.000243703
     25        7           0.000044207   -0.000114782   -0.000131003
     26        6          -0.000148061    0.000312467   -0.000186088
     27        7           0.000257940   -0.000212593    0.000282158
     28       30          -0.000075283   -0.000083236    0.000132771
     29        1           0.000047838    0.000028933   -0.000006728
     30        1          -0.000005282    0.000074841   -0.000060700
     31        1           0.000005398    0.000038790    0.000006859
     32        1          -0.000046517    0.000100077   -0.000052264
     33        1          -0.000078052    0.000054450   -0.000061642
     34        1          -0.000009650   -0.000021841   -0.000040531
     35        1           0.000002865    0.000010255    0.000006899
     36        1           0.000024316    0.000071482   -0.000002038
     37        1          -0.000105152    0.000063928   -0.000085683
     38        1          -0.000029979   -0.000055638    0.000043575
     39        1          -0.000028591   -0.000076309    0.000009316
     40        1           0.000047733    0.000029727   -0.000070283
     41        1           0.000018151    0.000012697    0.000029417
     42        1           0.000081488   -0.000004875    0.000011413
     43        1          -0.000025486    0.000071981   -0.000005671
     44        1           0.000038346   -0.000000412   -0.000023958
     45        1          -0.000000341   -0.000011505   -0.000035319
     46        1           0.000034440   -0.000006952   -0.000060037
     47        1          -0.000029778    0.000042670    0.000009899
     48        1           0.000039693    0.000068911   -0.000002785
     49        1           0.000038003    0.000011618   -0.000083506
     50        1          -0.000024787    0.000008262    0.000033354
     51        1          -0.000018794   -0.000034871    0.000027750
     52        1           0.000073843   -0.000020004   -0.000015921
     53        1           0.000062262   -0.000016677   -0.000038200
     54        1           0.000068582    0.000006252    0.000005262
     55        1           0.000014827    0.000039860   -0.000034459
     56        1          -0.000006308    0.000078106    0.000062701
     57        1          -0.000036491   -0.000085064    0.000023793
     58        1           0.000023015   -0.000015096    0.000050582
     59        1          -0.000010253   -0.000144380    0.000031306
     60        8          -0.001055281    0.000637760    0.000865891
     61        1           0.000174026    0.000273698   -0.000264148
     62        1           0.000606415   -0.001375511   -0.000886098
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001375511 RMS     0.000209536

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001201702 RMS     0.000108422
 Search for a local minimum.
 Step number  29 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29
 DE= -2.01D-05 DEPred=-2.05D-05 R= 9.80D-01
 TightC=F SS=  1.41D+00  RLast= 1.15D-01 DXNew= 2.8275D+00 3.4556D-01
 Trust test= 9.80D-01 RLast= 1.15D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00038   0.00146   0.00199   0.00205   0.00231
     Eigenvalues ---    0.00245   0.00252   0.00355   0.00476   0.00568
     Eigenvalues ---    0.00784   0.00901   0.01055   0.01199   0.01389
     Eigenvalues ---    0.01431   0.01467   0.01619   0.01789   0.01811
     Eigenvalues ---    0.01845   0.01895   0.01909   0.01947   0.01990
     Eigenvalues ---    0.02117   0.02134   0.02201   0.02261   0.02304
     Eigenvalues ---    0.02447   0.02725   0.03014   0.03349   0.03739
     Eigenvalues ---    0.03864   0.03909   0.04061   0.04184   0.04208
     Eigenvalues ---    0.04434   0.04663   0.04815   0.04932   0.05281
     Eigenvalues ---    0.05335   0.05348   0.05375   0.05379   0.05431
     Eigenvalues ---    0.05455   0.05467   0.05513   0.05533   0.05542
     Eigenvalues ---    0.05702   0.06665   0.08030   0.08463   0.09044
     Eigenvalues ---    0.09286   0.09358   0.09413   0.10454   0.10908
     Eigenvalues ---    0.11075   0.11799   0.12317   0.12527   0.12802
     Eigenvalues ---    0.12852   0.12975   0.13119   0.14013   0.15126
     Eigenvalues ---    0.15329   0.15679   0.15941   0.15977   0.15981
     Eigenvalues ---    0.15991   0.15995   0.15996   0.15997   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16002   0.16007   0.16020
     Eigenvalues ---    0.16034   0.16035   0.16042   0.16068   0.16168
     Eigenvalues ---    0.16210   0.16355   0.17178   0.17719   0.20061
     Eigenvalues ---    0.21861   0.21936   0.22269   0.22397   0.22799
     Eigenvalues ---    0.22864   0.23035   0.23101   0.23492   0.23581
     Eigenvalues ---    0.24134   0.24562   0.24921   0.25008   0.25936
     Eigenvalues ---    0.26468   0.27049   0.27510   0.27698   0.28062
     Eigenvalues ---    0.29862   0.31333   0.31877   0.32041   0.32823
     Eigenvalues ---    0.33798   0.33866   0.33914   0.33933   0.33956
     Eigenvalues ---    0.33985   0.34005   0.34024   0.34060   0.34114
     Eigenvalues ---    0.34132   0.34160   0.34226   0.34265   0.34272
     Eigenvalues ---    0.34292   0.34316   0.34358   0.34373   0.34417
     Eigenvalues ---    0.34538   0.35275   0.35639   0.36210   0.36324
     Eigenvalues ---    0.36359   0.36422   0.36564   0.39196   0.39880
     Eigenvalues ---    0.40395   0.42883   0.42952   0.43245   0.45192
     Eigenvalues ---    0.45481   0.45527   0.45588   0.45626   0.45722
     Eigenvalues ---    0.46487   0.49912   0.50052   0.50237   0.54198
     Eigenvalues ---    0.54553   0.55380   0.58179   0.709131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-9.05742548D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.53904   -0.43947   -0.31255    0.15742    0.05556
 Iteration  1 RMS(Cart)=  0.00798644 RMS(Int)=  0.00016102
 Iteration  2 RMS(Cart)=  0.00007467 RMS(Int)=  0.00002495
 New curvilinear step failed, DQL= 2.24D-06 SP=-9.24D-03.
 ITry= 1 IFail=1 DXMaxC= 5.49D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00749351 RMS(Int)=  0.00014046
 Iteration  2 RMS(Cart)=  0.00006546 RMS(Int)=  0.00002375
 New curvilinear step failed, DQL= 1.99D-06 SP=-3.73D-02.
 ITry= 2 IFail=1 DXMaxC= 5.22D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00706012 RMS(Int)=  0.00012137
 Iteration  2 RMS(Cart)=  0.00005795 RMS(Int)=  0.00002275
 New curvilinear step failed, DQL= 2.29D-06 SP=-9.85D-03.
 ITry= 3 IFail=1 DXMaxC= 4.96D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00669771 RMS(Int)=  0.00010388
 Iteration  2 RMS(Cart)=  0.00005169 RMS(Int)=  0.00002193
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00002193
 ITry= 4 IFail=0 DXMaxC= 4.69D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00005   0.00003   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00007   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00015  -0.00001   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00015  -0.00001   0.00000   0.00000  -8.67309
    Y8       -0.03652  -0.00001   0.00001   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00005   0.00001   0.00000   0.00000   1.84605
   X14       -3.41501   0.00010   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00001   0.00000   0.00000   7.49807
   Z14        5.29476  -0.00010  -0.00001   0.00000   0.00000   5.29476
   X21       10.43327   0.00030  -0.00002   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00001  -0.00001   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00007   0.00001   0.00000   0.00000   4.33660
    R1        2.93479   0.00010  -0.00046   0.00017  -0.00033   2.93446
    R2        2.07210  -0.00006  -0.00009  -0.00008  -0.00016   2.07194
    R3        2.06630   0.00009   0.00007   0.00007   0.00010   2.06640
    R4        2.07571   0.00001   0.00013   0.00000   0.00014   2.07585
    R5        2.83625  -0.00001   0.00003  -0.00001   0.00001   2.83626
    R6        2.06891   0.00006   0.00003   0.00008   0.00008   2.06899
    R7        2.07765  -0.00009   0.00012  -0.00011   0.00005   2.07769
    R8        2.61672   0.00002  -0.00011  -0.00009  -0.00018   2.61654
    R9        2.65330   0.00013   0.00026   0.00022   0.00042   2.65372
   R10        2.65866   0.00003   0.00003   0.00002   0.00003   2.65869
   R11        2.04541   0.00003  -0.00013   0.00012  -0.00005   2.04536
   R12        2.58906  -0.00008   0.00005  -0.00012  -0.00004   2.58902
   R13        1.91313   0.00000   0.00001   0.00000   0.00001   1.91314
   R14        2.53965   0.00001   0.00001   0.00011   0.00008   2.53974
   R15        2.03547   0.00003   0.00000   0.00001   0.00000   2.03547
   R16        3.95605  -0.00033   0.00029  -0.00158  -0.00083   3.95522
   R17        2.91906   0.00005  -0.00017   0.00017  -0.00006   2.91900
   R18        2.07487  -0.00011  -0.00012  -0.00008  -0.00017   2.07470
   R19        2.07428   0.00006   0.00005   0.00007   0.00007   2.07436
   R20        2.07537  -0.00003   0.00010  -0.00006   0.00007   2.07544
   R21        2.93606   0.00004  -0.00079  -0.00002  -0.00081   2.93526
   R22        2.07591  -0.00004   0.00011  -0.00008   0.00005   2.07596
   R23        2.07679   0.00002   0.00008   0.00008   0.00014   2.07693
   R24        2.87051  -0.00007   0.00041  -0.00007   0.00038   2.87089
   R25        2.06940  -0.00005   0.00012  -0.00001   0.00011   2.06950
   R26        2.07257   0.00006   0.00011   0.00007   0.00016   2.07274
   R27        2.56404  -0.00056  -0.00027  -0.00073  -0.00075   2.56329
   R28        2.37816  -0.00035   0.00014   0.00004   0.00021   2.37836
   R29        2.05040   0.00004   0.00187   0.00161   0.00297   2.05337
   R30        6.39707   0.00000   0.01111   0.03048   0.03247   6.42954
   R31        2.93348  -0.00001   0.00001   0.00013   0.00011   2.93360
   R32        2.07174  -0.00001   0.00000  -0.00005  -0.00004   2.07170
   R33        2.07159  -0.00002   0.00005  -0.00003   0.00001   2.07160
   R34        2.07491   0.00000  -0.00002   0.00003   0.00000   2.07490
   R35        2.83660  -0.00001   0.00016  -0.00015   0.00007   2.83666
   R36        2.06983   0.00001   0.00000  -0.00006  -0.00004   2.06978
   R37        2.07677   0.00007   0.00008   0.00010   0.00015   2.07692
   R38        2.61636  -0.00002  -0.00002  -0.00019  -0.00015   2.61621
   R39        2.65274   0.00011   0.00023   0.00031   0.00045   2.65319
   R40        2.65719  -0.00015   0.00034   0.00011   0.00042   2.65761
   R41        2.04034  -0.00001   0.00003   0.00015   0.00013   2.04048
   R42        2.58766   0.00006  -0.00015  -0.00007  -0.00020   2.58746
   R43        1.91313   0.00001   0.00001  -0.00001   0.00001   1.91314
   R44        2.53798   0.00014  -0.00009   0.00004  -0.00006   2.53791
   R45        2.03582  -0.00002  -0.00001  -0.00001  -0.00002   2.03580
   R46        3.94437   0.00007   0.00044   0.00011   0.00053   3.94490
   R47        2.92048   0.00004  -0.00036   0.00007  -0.00034   2.92014
   R48        2.07307  -0.00005   0.00013  -0.00009   0.00008   2.07314
   R49        2.07319  -0.00004   0.00007  -0.00004   0.00008   2.07327
   R50        2.06911   0.00006  -0.00003   0.00004  -0.00003   2.06908
   R51        2.84342  -0.00006   0.00014  -0.00010   0.00008   2.84350
   R52        2.07838  -0.00003   0.00004  -0.00005   0.00000   2.07838
   R53        2.07810   0.00003   0.00003   0.00003   0.00005   2.07815
   R54        2.61381  -0.00003  -0.00007  -0.00020  -0.00019   2.61362
   R55        2.65228   0.00013   0.00025   0.00019   0.00037   2.65265
   R56        2.65813  -0.00024   0.00065  -0.00014   0.00057   2.65870
   R57        2.03520   0.00002  -0.00001   0.00000  -0.00001   2.03519
   R58        2.59413   0.00009  -0.00027   0.00000  -0.00028   2.59385
   R59        1.91485   0.00000   0.00000  -0.00001  -0.00001   1.91485
   R60        2.53271   0.00000   0.00001  -0.00004  -0.00002   2.53269
   R61        2.03789   0.00000   0.00003   0.00000   0.00003   2.03792
   R62        3.95537   0.00010   0.00070   0.00104   0.00145   3.95682
   R63        3.61722  -0.00011  -0.00010   0.00025   0.00009   3.61731
   R64        1.83823  -0.00002  -0.00018   0.00003  -0.00018   1.83805
   R65        2.65317  -0.00120  -0.00204  -0.00659  -0.00668   2.64649
    A1        1.92243   0.00002   0.00001   0.00005   0.00004   1.92247
    A2        1.93528  -0.00007   0.00020  -0.00037  -0.00006   1.93522
    A3        1.94794   0.00004   0.00041  -0.00001   0.00038   1.94832
    A4        1.88823   0.00002  -0.00005   0.00012   0.00005   1.88829
    A5        1.87831  -0.00001  -0.00019   0.00025  -0.00001   1.87830
    A6        1.88962   0.00000  -0.00041  -0.00002  -0.00042   1.88921
    A7        1.95495  -0.00014   0.00073  -0.00031   0.00049   1.95544
    A8        1.91180   0.00002   0.00018  -0.00041  -0.00011   1.91169
    A9        1.91509   0.00004   0.00025   0.00036   0.00052   1.91561
   A10        1.88481   0.00001  -0.00025  -0.00013  -0.00034   1.88448
   A11        1.93103   0.00009  -0.00064   0.00034  -0.00039   1.93063
   A12        1.86361  -0.00001  -0.00033   0.00017  -0.00022   1.86338
   A13        2.28967  -0.00011   0.00106  -0.00039   0.00078   2.29044
   A14        2.15505   0.00009  -0.00075   0.00017  -0.00063   2.15442
   A15        1.83514   0.00002  -0.00012   0.00003  -0.00009   1.83505
   A16        1.90916  -0.00002   0.00013   0.00000   0.00012   1.90928
   A17        2.23349   0.00001  -0.00015  -0.00029  -0.00035   2.23314
   A18        2.14027   0.00001   0.00000   0.00029   0.00020   2.14047
   A19        1.90058  -0.00006   0.00003  -0.00005  -0.00001   1.90057
   A20        2.18835   0.00004  -0.00009   0.00004  -0.00006   2.18829
   A21        2.19408   0.00003   0.00009   0.00003   0.00011   2.19419
   A22        1.91424   0.00008  -0.00004   0.00003  -0.00002   1.91422
   A23        2.16271   0.00000   0.00000   0.00003   0.00003   2.16274
   A24        2.20599  -0.00009   0.00004  -0.00007   0.00000   2.20599
   A25        1.86547  -0.00002  -0.00001   0.00001   0.00000   1.86547
   A26        2.08148  -0.00018  -0.00071  -0.00076  -0.00126   2.08021
   A27        2.32188   0.00020   0.00082   0.00056   0.00122   2.32310
   A28        1.94001  -0.00016  -0.00009  -0.00026  -0.00027   1.93974
   A29        1.93439   0.00006   0.00008  -0.00004   0.00007   1.93446
   A30        1.93367   0.00010  -0.00011   0.00032   0.00010   1.93377
   A31        1.88081   0.00003  -0.00016   0.00001  -0.00014   1.88067
   A32        1.88730   0.00004   0.00012   0.00015   0.00021   1.88751
   A33        1.88561  -0.00007   0.00015  -0.00018   0.00003   1.88564
   A34        1.98217  -0.00017  -0.00014  -0.00017  -0.00028   1.98188
   A35        1.90995   0.00011  -0.00008   0.00030   0.00012   1.91007
   A36        1.92140   0.00002  -0.00025  -0.00018  -0.00035   1.92105
   A37        1.88380   0.00001   0.00030  -0.00002   0.00029   1.88410
   A38        1.89830   0.00008   0.00036   0.00033   0.00060   1.89890
   A39        1.86421  -0.00004  -0.00019  -0.00026  -0.00037   1.86384
   A40        1.95852   0.00017   0.00089   0.00003   0.00096   1.95947
   A41        1.92257  -0.00002   0.00016   0.00017   0.00025   1.92282
   A42        1.90550  -0.00009   0.00044   0.00001   0.00045   1.90594
   A43        1.88233  -0.00009  -0.00084  -0.00027  -0.00103   1.88130
   A44        1.89568  -0.00002  -0.00021   0.00012  -0.00015   1.89553
   A45        1.89814   0.00004  -0.00049  -0.00008  -0.00054   1.89760
   A46        1.98716   0.00025   0.00046   0.00045   0.00082   1.98799
   A47        2.15501  -0.00004  -0.00094  -0.00049  -0.00129   2.15372
   A48        2.14033  -0.00020   0.00050   0.00001   0.00047   2.14080
   A49        2.02102   0.00050   0.00143   0.00227   0.00282   2.02384
   A50        1.55386  -0.00016  -0.00212  -0.00540  -0.00587   1.54799
   A51        1.93361  -0.00001   0.00004   0.00005   0.00007   1.93368
   A52        1.92512  -0.00001   0.00003   0.00000   0.00003   1.92515
   A53        1.94988  -0.00009  -0.00024  -0.00005  -0.00028   1.94960
   A54        1.88786   0.00003  -0.00002   0.00013   0.00008   1.88794
   A55        1.88643   0.00003  -0.00009  -0.00005  -0.00012   1.88632
   A56        1.87881   0.00006   0.00029  -0.00008   0.00024   1.87905
   A57        1.95627  -0.00006   0.00014  -0.00026  -0.00001   1.95625
   A58        1.91125  -0.00001   0.00032   0.00004   0.00034   1.91159
   A59        1.91618   0.00002  -0.00023   0.00022  -0.00009   1.91609
   A60        1.88936   0.00005   0.00066  -0.00006   0.00061   1.88997
   A61        1.92894   0.00000  -0.00074   0.00015  -0.00064   1.92830
   A62        1.85905  -0.00001  -0.00015  -0.00009  -0.00020   1.85885
   A63        2.29929   0.00006   0.00135   0.00071   0.00185   2.30114
   A64        2.14798  -0.00004  -0.00129  -0.00075  -0.00182   2.14616
   A65        1.83342  -0.00003  -0.00004   0.00001  -0.00004   1.83339
   A66        1.91086   0.00007  -0.00007  -0.00002  -0.00008   1.91078
   A67        2.24796   0.00001   0.00068   0.00045   0.00100   2.24896
   A68        2.12275  -0.00009  -0.00056  -0.00046  -0.00089   2.12186
   A69        1.90095  -0.00001   0.00005   0.00000   0.00005   1.90100
   A70        2.18907  -0.00002  -0.00027  -0.00010  -0.00035   2.18873
   A71        2.19285   0.00004   0.00018   0.00012   0.00026   2.19311
   A72        1.91519  -0.00006   0.00005  -0.00006   0.00001   1.91520
   A73        2.16555   0.00005   0.00004   0.00003   0.00006   2.16561
   A74        2.20207   0.00001  -0.00011  -0.00001  -0.00012   2.20196
   A75        1.86419   0.00002   0.00000   0.00009   0.00006   1.86425
   A76        2.13484   0.00004  -0.00004   0.00026   0.00017   2.13501
   A77        2.28148  -0.00007  -0.00020  -0.00071  -0.00070   2.28078
   A78        1.94375  -0.00001  -0.00009   0.00013   0.00000   1.94375
   A79        1.94340  -0.00005  -0.00001  -0.00007  -0.00007   1.94334
   A80        1.92090  -0.00005   0.00020  -0.00013   0.00013   1.92103
   A81        1.89526   0.00006  -0.00025   0.00019  -0.00015   1.89511
   A82        1.87966   0.00002   0.00005  -0.00008   0.00001   1.87967
   A83        1.87852   0.00004   0.00011  -0.00004   0.00007   1.87860
   A84        1.95558  -0.00013   0.00024  -0.00022   0.00014   1.95572
   A85        1.90846   0.00003   0.00022   0.00020   0.00035   1.90881
   A86        1.91026   0.00001  -0.00008  -0.00014  -0.00019   1.91007
   A87        1.91420   0.00004   0.00003   0.00010   0.00008   1.91429
   A88        1.91550   0.00007  -0.00053   0.00002  -0.00052   1.91498
   A89        1.85722  -0.00001   0.00010   0.00004   0.00014   1.85736
   A90        2.28239  -0.00005   0.00108   0.00010   0.00120   2.28359
   A91        2.17522   0.00008  -0.00111  -0.00003  -0.00118   2.17404
   A92        1.82558  -0.00003   0.00003  -0.00007  -0.00002   1.82555
   A93        1.92071   0.00005  -0.00005   0.00010   0.00001   1.92072
   A94        2.23717  -0.00001   0.00029   0.00002   0.00031   2.23748
   A95        2.12527  -0.00005  -0.00024  -0.00012  -0.00032   2.12495
   A96        1.90381  -0.00005  -0.00001  -0.00001  -0.00001   1.90380
   A97        2.19285  -0.00002  -0.00009  -0.00015  -0.00019   2.19265
   A98        2.18653   0.00008   0.00009   0.00016   0.00020   2.18674
   A99        1.91597  -0.00006   0.00025  -0.00006   0.00022   1.91619
   A100       2.16755   0.00003   0.00008   0.00004   0.00010   2.16765
   A101       2.19966   0.00003  -0.00033   0.00003  -0.00032   2.19934
   A102       1.85872   0.00009  -0.00022   0.00004  -0.00019   1.85852
   A103       2.05878   0.00003  -0.00046   0.00049  -0.00006   2.05872
   A104       2.36331  -0.00011   0.00083  -0.00034   0.00052   2.36383
   A105       1.88173   0.00009   0.00041   0.00171   0.00160   1.88334
   A106       1.77687   0.00009   0.00036   0.00040   0.00065   1.77752
   A107       1.86773  -0.00007  -0.00002   0.00074   0.00052   1.86825
   A108       1.75688   0.00006  -0.00107  -0.00011  -0.00114   1.75574
   A109       1.85473  -0.00003   0.00007  -0.00048  -0.00026   1.85447
   A110       2.29665  -0.00009   0.00031  -0.00158  -0.00084   2.29581
   A111       2.23071  -0.00010   0.00146   0.00104   0.00217   2.23288
   A112       2.01041   0.00030  -0.00004  -0.00032  -0.00018   2.01023
   A113       1.94086  -0.00016  -0.00038   0.00259   0.00132   1.94218
   A114       1.37626  -0.00016  -0.00189  -0.00921  -0.00837   1.36789
   A115       3.05168  -0.00034  -0.00127  -0.00120  -0.00205   3.04963
    D1        3.11090  -0.00004  -0.00105   0.00104  -0.00032   3.11058
    D2        1.02000   0.00003  -0.00133   0.00169  -0.00014   1.01986
    D3       -1.02050   0.00000  -0.00118   0.00152  -0.00011  -1.02061
    D4        1.02131  -0.00003  -0.00112   0.00110  -0.00037   1.02094
    D5       -1.06959   0.00003  -0.00140   0.00174  -0.00019  -1.06978
    D6       -3.11009   0.00001  -0.00125   0.00157  -0.00016  -3.11025
    D7       -1.08697  -0.00001  -0.00102   0.00139  -0.00006  -1.08703
    D8        3.10532   0.00005  -0.00130   0.00203   0.00012   3.10544
    D9        1.06482   0.00003  -0.00115   0.00186   0.00015   1.06497
   D10       -1.75973   0.00001  -0.00724   0.00686  -0.00242  -1.76215
   D11        1.28077  -0.00003  -0.00439   0.00393  -0.00163   1.27913
   D12        0.34689  -0.00005  -0.00672   0.00607  -0.00247   0.34441
   D13       -2.89580  -0.00009  -0.00388   0.00313  -0.00169  -2.89749
   D14        2.38067   0.00000  -0.00762   0.00637  -0.00315   2.37752
   D15       -0.86201  -0.00004  -0.00478   0.00344  -0.00237  -0.86438
   D16        3.03941  -0.00009   0.00233  -0.00231   0.00070   3.04012
   D17       -0.12697  -0.00008   0.00101  -0.00228  -0.00058  -0.12755
   D18       -0.01486  -0.00006  -0.00008   0.00021   0.00006  -0.01480
   D19        3.10195  -0.00005  -0.00140   0.00024  -0.00123   3.10072
   D20       -3.05726   0.00015  -0.00242   0.00245  -0.00069  -3.05795
   D21        0.10348   0.00003  -0.00392   0.00145  -0.00290   0.10058
   D22        0.00557   0.00011  -0.00012   0.00014  -0.00002   0.00554
   D23       -3.11687  -0.00001  -0.00163  -0.00086  -0.00223  -3.11911
   D24        0.01891  -0.00002   0.00026  -0.00049  -0.00007   0.01883
   D25       -2.96449  -0.00004  -0.00038   0.00052  -0.00001  -2.96450
   D26       -3.09948  -0.00003   0.00150  -0.00051   0.00114  -3.09834
   D27        0.20030  -0.00005   0.00085   0.00050   0.00121   0.20151
   D28        0.00619  -0.00013   0.00029  -0.00046  -0.00003   0.00617
   D29       -3.11300  -0.00008  -0.00028  -0.00007  -0.00033  -3.11333
   D30        3.12855  -0.00001   0.00180   0.00055   0.00219   3.13075
   D31        0.00936   0.00004   0.00123   0.00093   0.00189   0.01125
   D32       -0.01520   0.00009  -0.00034   0.00058   0.00006  -0.01514
   D33        2.93724   0.00006   0.00021  -0.00082  -0.00037   2.93686
   D34        3.10330   0.00004   0.00025   0.00018   0.00038   3.10368
   D35       -0.22745   0.00001   0.00080  -0.00122  -0.00006  -0.22750
   D36        1.60498  -0.00003  -0.00002  -0.00243  -0.00174   1.60325
   D37       -2.83847   0.00010  -0.00093  -0.00188  -0.00224  -2.84070
   D38       -0.38393   0.00000  -0.00029  -0.00306  -0.00246  -0.38638
   D39       -1.32888  -0.00001  -0.00071  -0.00098  -0.00140  -1.33029
   D40        0.51085   0.00012  -0.00162  -0.00043  -0.00190   0.50894
   D41        2.96539   0.00002  -0.00098  -0.00161  -0.00213   2.96327
   D42        1.10750   0.00000  -0.00065   0.00065  -0.00017   1.10733
   D43       -3.06954  -0.00003  -0.00041   0.00072   0.00010  -3.06943
   D44       -1.02572   0.00000  -0.00084   0.00047  -0.00049  -1.02620
   D45       -0.98371   0.00003  -0.00045   0.00084   0.00014  -0.98357
   D46        1.12244   0.00000  -0.00022   0.00091   0.00041   1.12285
   D47       -3.11693   0.00003  -0.00064   0.00066  -0.00018  -3.11711
   D48       -3.07678   0.00001  -0.00062   0.00088  -0.00001  -3.07679
   D49       -0.97063  -0.00002  -0.00039   0.00095   0.00026  -0.97037
   D50        1.07319   0.00001  -0.00081   0.00070  -0.00033   1.07286
   D51       -1.02658   0.00003   0.00039   0.00097   0.00105  -1.02553
   D52        1.07081   0.00001   0.00002   0.00078   0.00055   1.07136
   D53       -3.12917   0.00000  -0.00021   0.00079   0.00031  -3.12886
   D54        3.13580   0.00000   0.00037   0.00072   0.00087   3.13667
   D55       -1.05000  -0.00002   0.00001   0.00052   0.00038  -1.04963
   D56        1.03321  -0.00003  -0.00023   0.00053   0.00014   1.03334
   D57        1.11938  -0.00001   0.00024   0.00087   0.00084   1.12023
   D58       -3.06641  -0.00002  -0.00012   0.00067   0.00035  -3.06607
   D59       -0.98321  -0.00003  -0.00036   0.00068   0.00011  -0.98310
   D60       -1.19503   0.00001  -0.00125   0.00174  -0.00007  -1.19511
   D61        1.90779   0.00003  -0.00049   0.00069  -0.00002   1.90777
   D62        2.96755  -0.00002  -0.00145   0.00169  -0.00030   2.96726
   D63       -0.21281   0.00000  -0.00068   0.00064  -0.00024  -0.21306
   D64        0.91323  -0.00001  -0.00029   0.00186   0.00100   0.91423
   D65       -2.26713   0.00001   0.00048   0.00081   0.00105  -2.26608
   D66       -3.06600   0.00030  -0.00018   0.00221   0.00139  -3.06461
   D67        0.11399   0.00028  -0.00090   0.00326   0.00139   0.11538
   D68        2.92558  -0.00009   0.00046  -0.00086  -0.00018   2.92539
   D69       -0.25812  -0.00005   0.00129  -0.00199  -0.00012  -0.25825
   D70       -1.61059  -0.00003  -0.01500  -0.05604  -0.05426  -1.66485
   D71        0.83541   0.00011   0.00083   0.00542   0.00463   0.84004
   D72       -1.03064   0.00001  -0.00344   0.00183  -0.00215  -1.03280
   D73        1.06644   0.00003  -0.00230   0.00161  -0.00116   1.06528
   D74        3.10173   0.00003  -0.00242   0.00166  -0.00126   3.10048
   D75       -3.12044  -0.00001  -0.00346   0.00163  -0.00231  -3.12276
   D76       -1.02336   0.00001  -0.00232   0.00142  -0.00132  -1.02468
   D77        1.01194   0.00001  -0.00244   0.00147  -0.00142   1.01052
   D78        1.07375  -0.00002  -0.00368   0.00177  -0.00245   1.07130
   D79       -3.11235   0.00000  -0.00254   0.00156  -0.00145  -3.11381
   D80       -1.07706   0.00000  -0.00267   0.00160  -0.00155  -1.07861
   D81        1.77605  -0.00003  -0.00580   0.01195   0.00257   1.77862
   D82       -1.27781   0.00000  -0.00607   0.01267   0.00280  -1.27501
   D83       -0.33373  -0.00002  -0.00673   0.01210   0.00174  -0.33200
   D84        2.89559   0.00001  -0.00700   0.01282   0.00197   2.89756
   D85       -2.36354  -0.00004  -0.00653   0.01215   0.00198  -2.36156
   D86        0.86579  -0.00002  -0.00680   0.01288   0.00221   0.86800
   D87       -3.05120  -0.00001  -0.00058   0.00041  -0.00030  -3.05151
   D88        0.15163   0.00006  -0.00156   0.00095  -0.00090   0.15073
   D89        0.01428  -0.00003  -0.00041  -0.00025  -0.00060   0.01369
   D90       -3.06607   0.00004  -0.00139   0.00029  -0.00119  -3.06726
   D91        3.06848   0.00001   0.00102  -0.00102   0.00031   3.06879
   D92       -0.09890   0.00001  -0.00059  -0.00059  -0.00099  -0.09990
   D93       -0.00536   0.00002   0.00073  -0.00051   0.00038  -0.00498
   D94        3.11044   0.00002  -0.00088  -0.00007  -0.00093   3.10952
   D95       -0.01816   0.00003  -0.00006   0.00093   0.00060  -0.01756
   D96        3.05254   0.00005  -0.00263  -0.00386  -0.00533   3.04721
   D97        3.06739  -0.00002   0.00088   0.00047   0.00121   3.06860
   D98       -0.14510  -0.00001  -0.00169  -0.00432  -0.00471  -0.14982
   D99       -0.00593   0.00000  -0.00081   0.00112  -0.00002  -0.00595
   D100       3.10772   0.00000  -0.00139  -0.00029  -0.00160   3.10613
   D101      -3.12166   0.00000   0.00081   0.00069   0.00130  -3.12036
   D102      -0.00801   0.00000   0.00023  -0.00072  -0.00027  -0.00828
   D103       0.01458  -0.00002   0.00053  -0.00125  -0.00035   0.01423
   D104      -3.04794  -0.00004   0.00339   0.00404   0.00620  -3.04174
   D105      -3.09834  -0.00002   0.00112   0.00020   0.00126  -3.09708
   D106       0.12232  -0.00004   0.00398   0.00548   0.00782   0.13013
   D107      -1.20376   0.00011   0.00188  -0.00085   0.00128  -1.20248
   D108      -3.05751  -0.00004   0.00179  -0.00173   0.00055  -3.05696
   D109       0.79380   0.00006   0.00208   0.00057   0.00249   0.79629
   D110       1.84825   0.00013  -0.00136  -0.00686  -0.00616   1.84209
   D111      -0.00551  -0.00001  -0.00145  -0.00774  -0.00689  -0.01240
   D112      -2.43739   0.00008  -0.00115  -0.00544  -0.00494  -2.44233
   D113      -1.05620  -0.00003  -0.00089  -0.00008  -0.00093  -1.05712
   D114       3.10091  -0.00001  -0.00124  -0.00020  -0.00137   3.09954
   D115       1.07279  -0.00002  -0.00145  -0.00029  -0.00162   1.07116
   D116       1.06202   0.00001  -0.00128   0.00021  -0.00116   1.06086
   D117      -1.06406   0.00003  -0.00163   0.00009  -0.00160  -1.06566
   D118      -3.09218   0.00002  -0.00184   0.00000  -0.00186  -3.09404
   D119      -3.13950  -0.00001  -0.00103   0.00002  -0.00102  -3.14052
   D120       1.01760   0.00001  -0.00138  -0.00010  -0.00146   1.01614
   D121      -1.01052   0.00000  -0.00159  -0.00019  -0.00172  -1.01224
   D122      -0.00953   0.00004   0.00530   0.00130   0.00621  -0.00332
   D123       3.13373   0.00008   0.00380   0.00110   0.00457   3.13830
   D124       2.11326   0.00002   0.00577   0.00148   0.00681   2.12007
   D125      -1.02667   0.00006   0.00426   0.00128   0.00517  -1.02150
   D126      -2.13551   0.00007   0.00560   0.00160   0.00672  -2.12879
   D127       1.00774   0.00011   0.00410   0.00140   0.00508   1.01282
   D128      -3.13884   0.00001  -0.00110  -0.00138  -0.00206  -3.14090
   D129       0.01164  -0.00002  -0.00115  -0.00095  -0.00182   0.00983
   D130       0.00134  -0.00002   0.00018  -0.00120  -0.00066   0.00068
   D131      -3.13136  -0.00005   0.00013  -0.00078  -0.00042  -3.13178
   D132       3.13892  -0.00002   0.00147   0.00079   0.00202   3.14094
   D133      -0.00322   0.00001   0.00270   0.00126   0.00358   0.00036
   D134      -0.00138   0.00001   0.00029   0.00063   0.00073  -0.00064
   D135       3.13968   0.00004   0.00152   0.00110   0.00229  -3.14121
   D136      -0.00083   0.00002  -0.00059   0.00135   0.00035  -0.00047
   D137       3.07797   0.00002   0.00143   0.00378   0.00406   3.08203
   D138       3.13255   0.00005  -0.00054   0.00096   0.00013   3.13268
   D139      -0.07184   0.00004   0.00147   0.00339   0.00384  -0.06800
   D140       0.00092   0.00001  -0.00068   0.00019  -0.00055   0.00038
   D141       3.13782   0.00006  -0.00001   0.00030   0.00020   3.13802
   D142      -3.14013  -0.00002  -0.00191  -0.00028  -0.00210   3.14095
   D143      -0.00324   0.00003  -0.00124  -0.00016  -0.00135  -0.00459
   D144      -0.00007  -0.00002   0.00077  -0.00092   0.00012   0.00005
   D145      -3.06262  -0.00002  -0.00168  -0.00404  -0.00450  -3.06713
   D146      -3.13686  -0.00008   0.00008  -0.00104  -0.00064  -3.13750
   D147       0.08378  -0.00008  -0.00237  -0.00415  -0.00527   0.07851
   D148      -0.99962   0.00000   0.00148   0.00224   0.00306  -0.99656
   D149       0.93667   0.00015   0.00171   0.00412   0.00460   0.94128
   D150       3.08768   0.00010   0.00079   0.00197   0.00218   3.08986
   D151       2.05616   0.00001   0.00416   0.00560   0.00808   2.06424
   D152      -2.29074   0.00015   0.00438   0.00749   0.00963  -2.28111
   D153      -0.13973   0.00010   0.00346   0.00533   0.00720  -0.13253
   D154      -1.33497  -0.00009  -0.00508  -0.01092  -0.01273  -1.34770
   D155       1.29271  -0.00003  -0.00280  -0.00240  -0.00453   1.28818
   D156       2.94112  -0.00014  -0.00559  -0.01300  -0.01468   2.92644
   D157      -0.71439  -0.00009  -0.00330  -0.00447  -0.00648  -0.72087
   D158       0.82737  -0.00012  -0.00422  -0.01085  -0.01182   0.81556
   D159      -2.82813  -0.00006  -0.00194  -0.00232  -0.00361  -2.83174
   D160       2.03255   0.00012   0.00186   0.00614   0.00628   2.03884
   D161      -0.61164  -0.00004  -0.00042  -0.00144  -0.00129  -0.61293
   D162      -0.21424   0.00002   0.01575   0.05732   0.05587  -0.15837
   D163       2.49768   0.00006   0.01821   0.06415   0.06306   2.56074
         Item               Value     Threshold  Converged?
 Maximum Force            0.001208     0.000450     NO 
 RMS     Force            0.000108     0.000300     YES
 Maximum Displacement     0.046868     0.001800     NO 
 RMS     Displacement     0.006691     0.001200     NO 
 Predicted change in Energy=-1.798698D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.081930   -2.765988    3.013213
      2          6           0       -2.437406   -3.594775    1.869078
      3          6           0       -1.201558   -2.938887    1.325807
      4          6           0       -0.995580   -2.185731    0.182353
      5          7           0        0.020836   -2.899774    2.015910
      6          6           0        0.909933   -2.141329    1.300850
      7          7           0        0.318029   -1.681911    0.185126
      8          6           0       -4.589836    0.074829    0.973892
      9          6           0       -4.971166    0.938501   -0.248668
     10          6           0       -4.946294    0.158520   -1.591673
     11          6           0       -3.580545   -0.438440   -1.885548
     12          8           0       -2.624374    0.484376   -2.157686
     13          8           0       -3.339579   -1.672880   -1.839634
     14          6           0       -1.782237    4.099855    2.672827
     15          6           0       -1.708829    4.240795    1.128589
     16          6           0       -0.664630    3.344418    0.529051
     17          6           0       -0.757758    2.132281   -0.133316
     18          7           0        0.712630    3.589857    0.648017
     19          6           0        1.399491    2.550946    0.079106
     20          7           0        0.533528    1.640946   -0.395945
     21          6           0        5.511194    0.212458    2.369433
     22          6           0        6.049089   -0.173897    0.973272
     23          6           0        4.946812   -0.291259   -0.044264
     24          6           0        3.580377   -0.115964    0.078250
     25          7           0        5.141055   -0.624991   -1.393831
     26          6           0        3.925454   -0.642886   -2.031047
     27          7           0        2.952705   -0.336780   -1.161386
     28         30           0        0.862213   -0.242659   -1.233718
     29          1           0       -3.997495   -3.256009    3.365018
     30          1           0       -3.343257   -1.761981    2.667669
     31          1           0       -2.405490   -2.668478    3.873216
     32          1           0       -3.152436   -3.701607    1.046859
     33          1           0       -2.211694   -4.609580    2.226922
     34          1           0       -1.689426   -2.002407   -0.627877
     35          1           0        0.215110   -3.369916    2.891217
     36          1           0        1.931215   -1.972255    1.598506
     37          1           0       -3.554628   -0.282949    0.898494
     38          1           0       -5.243041   -0.804074    1.050065
     39          1           0       -4.685613    0.651373    1.903751
     40          1           0       -5.983609    1.341665   -0.109984
     41          1           0       -4.294113    1.800686   -0.327248
     42          1           0       -5.671389   -0.661763   -1.565426
     43          1           0       -5.213998    0.839085   -2.409129
     44          1           0       -2.015102    3.067431    2.958737
     45          1           0       -2.565362    4.751566    3.077469
     46          1           0       -0.834879    4.380581    3.151670
     47          1           0       -2.678272    3.979916    0.690679
     48          1           0       -1.516536    5.288892    0.859427
     49          1           0       -1.640523    1.614710   -0.477927
     50          1           0        1.127706    4.414076    1.064316
     51          1           0        2.473399    2.504657    0.007324
     52          1           0        4.999135    1.182404    2.346170
     53          1           0        4.812725   -0.542553    2.751253
     54          1           0        6.338432    0.289828    3.082542
     55          1           0        6.592116   -1.127796    1.042781
     56          1           0        6.781118    0.577116    0.642399
     57          1           0        3.019994    0.156479    0.956669
     58          1           0        6.033863   -0.822509   -1.830462
     59          1           0        3.792821   -0.868065   -3.077323
     60          8           0       -0.365867   -0.401480   -2.693429
     61          1           0       -0.374691   -1.072946   -3.397075
     62          1           0       -1.652885    0.091952   -2.445624
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723550      0.0966764      0.0851986
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.6204124719 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75862.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000143    0.000043    0.000626 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46739757     A.U. after    9 cycles
            NFock=  9  Conv=0.49D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75862.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000077483   -0.000190777   -0.000137332
      3        6           0.000122423   -0.000095577    0.000180131
      4        6          -0.000089520   -0.000005439   -0.000131330
      5        7           0.000202540   -0.000102222   -0.000135940
      6        6          -0.000387855    0.000120228    0.000241361
      7        7           0.000218819    0.000257139   -0.000225264
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000079724    0.000247162    0.000141756
     10        6           0.000023646   -0.000336242   -0.000389788
     11        6          -0.000015532    0.000257659   -0.000149408
     12        8           0.000267987   -0.000191019    0.000539003
     13        8           0.000113012    0.000386496    0.000157601
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000018661   -0.000092543   -0.000031617
     16        6           0.000000785    0.000150615    0.000019968
     17        6           0.000232456   -0.000223845    0.000191058
     18        7          -0.000009736    0.000093915   -0.000119176
     19        6           0.000214816    0.000143902   -0.000223539
     20        7          -0.000436710   -0.000085560    0.000101397
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000006083   -0.000122982   -0.000141851
     23        6           0.000173693    0.000017747    0.000029985
     24        6          -0.000158522   -0.000001548   -0.000344349
     25        7           0.000053236   -0.000072990   -0.000020863
     26        6          -0.000265287    0.000212553   -0.000257687
     27        7           0.000293164   -0.000181493    0.000440220
     28       30           0.000095492    0.000005621    0.000122214
     29        1           0.000008522    0.000008606    0.000008366
     30        1          -0.000023740    0.000049830   -0.000065913
     31        1          -0.000006803    0.000003415   -0.000021812
     32        1          -0.000041774    0.000097416   -0.000034457
     33        1          -0.000097460    0.000077532   -0.000024043
     34        1          -0.000029350   -0.000029464   -0.000035643
     35        1           0.000026220   -0.000030548   -0.000031031
     36        1           0.000026131    0.000058914   -0.000001928
     37        1          -0.000046942    0.000053583   -0.000063569
     38        1          -0.000027027   -0.000028909    0.000040858
     39        1          -0.000019425   -0.000091961   -0.000010068
     40        1           0.000048465    0.000002473   -0.000080195
     41        1           0.000014812   -0.000023190   -0.000014866
     42        1           0.000064162    0.000040252    0.000063533
     43        1          -0.000005262    0.000083510    0.000043747
     44        1           0.000030076   -0.000011697   -0.000025804
     45        1           0.000011538   -0.000018989   -0.000032658
     46        1           0.000020092    0.000012068   -0.000033922
     47        1          -0.000033978    0.000008345    0.000022273
     48        1           0.000019845    0.000038848    0.000017973
     49        1           0.000012267    0.000068895   -0.000080747
     50        1          -0.000008857   -0.000010481    0.000039131
     51        1          -0.000004514   -0.000070558    0.000081595
     52        1           0.000087774   -0.000032166   -0.000008811
     53        1           0.000089588   -0.000002503   -0.000039968
     54        1           0.000072746    0.000015498    0.000009841
     55        1          -0.000000705    0.000046033   -0.000017563
     56        1           0.000008721    0.000051102    0.000065865
     57        1          -0.000014367   -0.000048852    0.000036910
     58        1           0.000022960    0.000038879    0.000028587
     59        1           0.000014731   -0.000136333    0.000034541
     60        8          -0.001103047    0.000535197    0.000779162
     61        1           0.000217027    0.000227415   -0.000271288
     62        1           0.000415672   -0.001217770   -0.000703120
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001217770 RMS     0.000200957

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001050593 RMS     0.000104965
 Search for a local minimum.
 Step number  30 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
 DE= -2.64D-05 DEPred=-1.80D-05 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 1.14D-01 DXNew= 2.8275D+00 3.4185D-01
 Trust test= 1.47D+00 RLast= 1.14D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00031   0.00121   0.00192   0.00199   0.00230
     Eigenvalues ---    0.00244   0.00250   0.00359   0.00470   0.00527
     Eigenvalues ---    0.00786   0.00862   0.01073   0.01197   0.01421
     Eigenvalues ---    0.01439   0.01484   0.01605   0.01790   0.01834
     Eigenvalues ---    0.01845   0.01894   0.01907   0.01963   0.02005
     Eigenvalues ---    0.02110   0.02133   0.02221   0.02251   0.02297
     Eigenvalues ---    0.02482   0.02721   0.03019   0.03350   0.03776
     Eigenvalues ---    0.03828   0.03958   0.04062   0.04167   0.04211
     Eigenvalues ---    0.04438   0.04629   0.04808   0.04959   0.05290
     Eigenvalues ---    0.05334   0.05348   0.05375   0.05383   0.05422
     Eigenvalues ---    0.05456   0.05465   0.05513   0.05530   0.05540
     Eigenvalues ---    0.05581   0.06556   0.07809   0.08505   0.09180
     Eigenvalues ---    0.09278   0.09365   0.09482   0.09754   0.10813
     Eigenvalues ---    0.11272   0.11324   0.12289   0.12578   0.12697
     Eigenvalues ---    0.12852   0.13018   0.13070   0.14188   0.15077
     Eigenvalues ---    0.15338   0.15667   0.15944   0.15976   0.15983
     Eigenvalues ---    0.15991   0.15996   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16002   0.16005   0.16008   0.16020
     Eigenvalues ---    0.16033   0.16037   0.16045   0.16068   0.16161
     Eigenvalues ---    0.16211   0.16369   0.16981   0.17498   0.20052
     Eigenvalues ---    0.21765   0.21880   0.22271   0.22393   0.22814
     Eigenvalues ---    0.22841   0.23026   0.23080   0.23485   0.23561
     Eigenvalues ---    0.24132   0.24639   0.24917   0.25616   0.26453
     Eigenvalues ---    0.26542   0.27078   0.27542   0.27610   0.28341
     Eigenvalues ---    0.30006   0.31183   0.31883   0.32045   0.32711
     Eigenvalues ---    0.33819   0.33884   0.33911   0.33928   0.33956
     Eigenvalues ---    0.33986   0.34012   0.34030   0.34056   0.34100
     Eigenvalues ---    0.34133   0.34164   0.34225   0.34255   0.34281
     Eigenvalues ---    0.34299   0.34320   0.34359   0.34372   0.34417
     Eigenvalues ---    0.34607   0.35279   0.35638   0.36210   0.36276
     Eigenvalues ---    0.36361   0.36416   0.36485   0.39205   0.39903
     Eigenvalues ---    0.40553   0.42906   0.43066   0.43149   0.45297
     Eigenvalues ---    0.45484   0.45542   0.45589   0.45641   0.46406
     Eigenvalues ---    0.46564   0.49970   0.50135   0.50272   0.54182
     Eigenvalues ---    0.54602   0.55382   0.57469   0.706141000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.01476328D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    3.18179   -2.15381   -0.21364    0.14310    0.04256
 Iteration  1 RMS(Cart)=  0.01658773 RMS(Int)=  0.00075494
 Iteration  2 RMS(Cart)=  0.00039060 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00000193 RMS(Int)=  0.00008921
 Iteration  4 RMS(Cart)=  0.00000085 RMS(Int)=  0.00008921
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00000  -0.00001   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00003   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00020   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00006   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00003   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00008  -0.00001   0.00000   0.00000   1.84605
   X14       -3.41501   0.00008   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00001   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476  -0.00005   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00036   0.00001   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00002   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00013   0.00000   0.00000   0.00000   4.33660
    R1        2.93446   0.00015  -0.00048   0.00025  -0.00025   2.93422
    R2        2.07194  -0.00001  -0.00035   0.00010  -0.00018   2.07176
    R3        2.06640   0.00007   0.00023   0.00004   0.00021   2.06661
    R4        2.07585  -0.00002   0.00027  -0.00005   0.00022   2.07607
    R5        2.83626   0.00001   0.00005   0.00010   0.00009   2.83635
    R6        2.06899   0.00005   0.00021   0.00001   0.00022   2.06921
    R7        2.07769  -0.00010   0.00001  -0.00009  -0.00008   2.07761
    R8        2.61654   0.00005  -0.00034   0.00012  -0.00028   2.61626
    R9        2.65372   0.00003   0.00094  -0.00017   0.00077   2.65449
   R10        2.65869   0.00004   0.00010   0.00018   0.00023   2.65892
   R11        2.04536   0.00004  -0.00008   0.00005  -0.00003   2.04533
   R12        2.58902  -0.00009  -0.00013  -0.00018  -0.00031   2.58871
   R13        1.91314  -0.00001   0.00002  -0.00002   0.00000   1.91314
   R14        2.53974  -0.00001   0.00017   0.00001   0.00017   2.53990
   R15        2.03547   0.00003   0.00003  -0.00001   0.00002   2.03549
   R16        3.95522  -0.00032  -0.00248  -0.00088  -0.00342   3.95180
   R17        2.91900   0.00009  -0.00005   0.00014   0.00020   2.91920
   R18        2.07470  -0.00006  -0.00036   0.00002  -0.00035   2.07435
   R19        2.07436   0.00004   0.00016   0.00004   0.00013   2.07448
   R20        2.07544  -0.00005   0.00013  -0.00011   0.00005   2.07549
   R21        2.93526   0.00015  -0.00173   0.00049  -0.00128   2.93398
   R22        2.07596  -0.00006   0.00006  -0.00002   0.00004   2.07601
   R23        2.07693  -0.00001   0.00023  -0.00002   0.00021   2.07714
   R24        2.87089  -0.00010   0.00068  -0.00028   0.00039   2.87127
   R25        2.06950  -0.00007   0.00019  -0.00014   0.00006   2.06956
   R26        2.07274   0.00002   0.00043  -0.00008   0.00035   2.07309
   R27        2.56329  -0.00044  -0.00174  -0.00044  -0.00196   2.56133
   R28        2.37836  -0.00034   0.00037  -0.00029   0.00024   2.37860
   R29        2.05337  -0.00008   0.00579   0.00082   0.00660   2.05997
   R30        6.42954  -0.00007   0.06003   0.03264   0.09255   6.52210
   R31        2.93360  -0.00004   0.00028  -0.00015   0.00016   2.93375
   R32        2.07170   0.00000  -0.00008   0.00003   0.00001   2.07171
   R33        2.07160  -0.00003   0.00000  -0.00006  -0.00010   2.07149
   R34        2.07490   0.00001  -0.00001   0.00003   0.00000   2.07490
   R35        2.83666  -0.00001   0.00012   0.00014   0.00030   2.83696
   R36        2.06978   0.00002  -0.00007   0.00005  -0.00002   2.06976
   R37        2.07692   0.00004   0.00034  -0.00002   0.00032   2.07724
   R38        2.61621   0.00005  -0.00033   0.00009  -0.00017   2.61605
   R39        2.65319   0.00003   0.00097   0.00007   0.00102   2.65422
   R40        2.65761  -0.00023   0.00069  -0.00029   0.00045   2.65806
   R41        2.04048  -0.00002   0.00022   0.00003   0.00025   2.04073
   R42        2.58746   0.00008  -0.00033   0.00011  -0.00024   2.58722
   R43        1.91314   0.00001   0.00002  -0.00001   0.00001   1.91314
   R44        2.53791   0.00015  -0.00007   0.00005  -0.00001   2.53790
   R45        2.03580  -0.00001  -0.00004   0.00005   0.00001   2.03581
   R46        3.94490   0.00001   0.00115  -0.00126  -0.00005   3.94485
   R47        2.92014   0.00012  -0.00063   0.00027  -0.00036   2.91978
   R48        2.07314  -0.00007   0.00013  -0.00007   0.00008   2.07323
   R49        2.07327  -0.00007   0.00012  -0.00012  -0.00004   2.07323
   R50        2.06908   0.00006  -0.00003   0.00010   0.00009   2.06917
   R51        2.84350  -0.00008   0.00012  -0.00028  -0.00017   2.84333
   R52        2.07838  -0.00004  -0.00004   0.00000  -0.00004   2.07834
   R53        2.07815   0.00002   0.00013   0.00000   0.00013   2.07828
   R54        2.61362   0.00002  -0.00038  -0.00011  -0.00050   2.61313
   R55        2.65265   0.00005   0.00080   0.00008   0.00088   2.65353
   R56        2.65870  -0.00037   0.00098  -0.00065   0.00032   2.65902
   R57        2.03519   0.00003   0.00000   0.00005   0.00005   2.03524
   R58        2.59385   0.00014  -0.00053   0.00029  -0.00024   2.59361
   R59        1.91485   0.00000  -0.00001   0.00001   0.00000   1.91484
   R60        2.53269   0.00001  -0.00004   0.00005   0.00002   2.53271
   R61        2.03792  -0.00001   0.00006  -0.00003   0.00003   2.03795
   R62        3.95682   0.00003   0.00295  -0.00061   0.00234   3.95916
   R63        3.61731  -0.00008  -0.00005   0.00027   0.00023   3.61754
   R64        1.83805   0.00002  -0.00035  -0.00026  -0.00059   1.83746
   R65        2.64649  -0.00105  -0.01344  -0.00581  -0.01928   2.62721
    A1        1.92247   0.00003   0.00010  -0.00002   0.00005   1.92253
    A2        1.93522  -0.00007  -0.00029   0.00007  -0.00018   1.93504
    A3        1.94832   0.00000   0.00076   0.00006   0.00082   1.94914
    A4        1.88829   0.00001   0.00018  -0.00018  -0.00001   1.88828
    A5        1.87830   0.00000   0.00008  -0.00026  -0.00023   1.87807
    A6        1.88921   0.00003  -0.00085   0.00031  -0.00049   1.88871
    A7        1.95544  -0.00015   0.00076  -0.00022   0.00039   1.95582
    A8        1.91169   0.00002  -0.00035   0.00009  -0.00024   1.91145
    A9        1.91561   0.00001   0.00111  -0.00037   0.00082   1.91643
   A10        1.88448   0.00002  -0.00075  -0.00001  -0.00072   1.88376
   A11        1.93063   0.00011  -0.00051   0.00027  -0.00020   1.93043
   A12        1.86338   0.00000  -0.00035   0.00027  -0.00009   1.86329
   A13        2.29044  -0.00024   0.00136  -0.00054   0.00076   2.29120
   A14        2.15442   0.00022  -0.00119   0.00057  -0.00058   2.15384
   A15        1.83505   0.00002  -0.00018   0.00001  -0.00014   1.83492
   A16        1.90928  -0.00003   0.00022  -0.00001   0.00020   1.90948
   A17        2.23314  -0.00001  -0.00063  -0.00060  -0.00122   2.23191
   A18        2.14047   0.00004   0.00035   0.00063   0.00099   2.14146
   A19        1.90057  -0.00004  -0.00006  -0.00001  -0.00009   1.90048
   A20        2.18829   0.00004  -0.00009   0.00005  -0.00004   2.18824
   A21        2.19419   0.00001   0.00024  -0.00003   0.00021   2.19440
   A22        1.91422   0.00009   0.00002   0.00021   0.00020   1.91442
   A23        2.16274  -0.00001   0.00012  -0.00020  -0.00007   2.16267
   A24        2.20599  -0.00009  -0.00013  -0.00003  -0.00014   2.20585
   A25        1.86547  -0.00004   0.00000  -0.00021  -0.00017   1.86530
   A26        2.08021  -0.00012  -0.00276   0.00005  -0.00282   2.07740
   A27        2.32310   0.00017   0.00268   0.00033   0.00306   2.32617
   A28        1.93974  -0.00013  -0.00083  -0.00005  -0.00091   1.93883
   A29        1.93446   0.00004   0.00012   0.00003   0.00016   1.93462
   A30        1.93377   0.00011   0.00047   0.00012   0.00054   1.93430
   A31        1.88067   0.00003  -0.00016   0.00007  -0.00004   1.88063
   A32        1.88751   0.00002   0.00049  -0.00012   0.00036   1.88787
   A33        1.88564  -0.00007  -0.00007  -0.00006  -0.00011   1.88554
   A34        1.98188  -0.00014  -0.00107  -0.00005  -0.00126   1.98062
   A35        1.91007   0.00008   0.00048   0.00028   0.00078   1.91085
   A36        1.92105   0.00005  -0.00072   0.00010  -0.00055   1.92049
   A37        1.88410   0.00000   0.00074  -0.00024   0.00054   1.88463
   A38        1.89890   0.00004   0.00124  -0.00035   0.00093   1.89982
   A39        1.86384  -0.00002  -0.00061   0.00027  -0.00036   1.86348
   A40        1.95947   0.00008   0.00209  -0.00120   0.00084   1.96031
   A41        1.92282  -0.00006   0.00074  -0.00048   0.00020   1.92302
   A42        1.90594  -0.00007   0.00093  -0.00045   0.00056   1.90650
   A43        1.88130   0.00000  -0.00221   0.00064  -0.00154   1.87976
   A44        1.89553   0.00000  -0.00040   0.00071   0.00030   1.89584
   A45        1.89760   0.00005  -0.00129   0.00088  -0.00042   1.89718
   A46        1.98799   0.00014   0.00184  -0.00027   0.00172   1.98970
   A47        2.15372   0.00007  -0.00250   0.00047  -0.00216   2.15156
   A48        2.14080  -0.00021   0.00069  -0.00026   0.00042   2.14122
   A49        2.02384   0.00043   0.00540   0.00241   0.00730   2.03114
   A50        1.54799  -0.00011  -0.01107  -0.00565  -0.01685   1.53114
   A51        1.93368  -0.00003   0.00007  -0.00003   0.00000   1.93368
   A52        1.92515  -0.00001   0.00007  -0.00005   0.00003   1.92518
   A53        1.94960  -0.00005  -0.00069   0.00009  -0.00060   1.94900
   A54        1.88794   0.00003   0.00026  -0.00003   0.00022   1.88816
   A55        1.88632   0.00003  -0.00026   0.00019  -0.00009   1.88623
   A56        1.87905   0.00003   0.00059  -0.00016   0.00047   1.87952
   A57        1.95625  -0.00004  -0.00001  -0.00027  -0.00018   1.95608
   A58        1.91159  -0.00002   0.00063  -0.00037   0.00026   1.91185
   A59        1.91609   0.00000  -0.00015  -0.00004  -0.00026   1.91583
   A60        1.88997   0.00003   0.00124   0.00015   0.00136   1.89133
   A61        1.92830   0.00002  -0.00127   0.00036  -0.00094   1.92736
   A62        1.85885   0.00000  -0.00042   0.00019  -0.00021   1.85864
   A63        2.30114  -0.00010   0.00361  -0.00031   0.00337   2.30451
   A64        2.14616   0.00012  -0.00351   0.00031  -0.00326   2.14290
   A65        1.83339  -0.00002  -0.00014   0.00004  -0.00012   1.83327
   A66        1.91078   0.00007  -0.00007  -0.00005  -0.00012   1.91066
   A67        2.24896  -0.00005   0.00193   0.00019   0.00212   2.25108
   A68        2.12186  -0.00003  -0.00183  -0.00016  -0.00198   2.11988
   A69        1.90100  -0.00003   0.00013  -0.00008   0.00006   1.90106
   A70        2.18873   0.00000  -0.00073   0.00001  -0.00073   2.18800
   A71        2.19311   0.00003   0.00054   0.00009   0.00062   2.19373
   A72        1.91520  -0.00005  -0.00005  -0.00008  -0.00009   1.91511
   A73        2.16561   0.00004   0.00022   0.00021   0.00041   2.16601
   A74        2.20196   0.00000  -0.00025  -0.00007  -0.00034   2.20162
   A75        1.86425   0.00002   0.00015   0.00014   0.00025   1.86450
   A76        2.13501   0.00009   0.00050  -0.00036   0.00025   2.13526
   A77        2.28078  -0.00010  -0.00150   0.00004  -0.00160   2.27918
   A78        1.94375   0.00000   0.00002   0.00005   0.00006   1.94381
   A79        1.94334  -0.00004  -0.00022  -0.00008  -0.00029   1.94305
   A80        1.92103  -0.00005   0.00015  -0.00015  -0.00001   1.92103
   A81        1.89511   0.00006  -0.00011   0.00037   0.00027   1.89539
   A82        1.87967   0.00001  -0.00011  -0.00011  -0.00024   1.87943
   A83        1.87860   0.00003   0.00027  -0.00008   0.00021   1.87881
   A84        1.95572  -0.00012   0.00012  -0.00072  -0.00062   1.95510
   A85        1.90881   0.00002   0.00084  -0.00016   0.00066   1.90947
   A86        1.91007   0.00000  -0.00059   0.00015  -0.00041   1.90966
   A87        1.91429   0.00004   0.00030   0.00017   0.00048   1.91477
   A88        1.91498   0.00008  -0.00100   0.00043  -0.00057   1.91441
   A89        1.85736  -0.00001   0.00034   0.00018   0.00052   1.85788
   A90        2.28359  -0.00018   0.00236  -0.00108   0.00127   2.28486
   A91        2.17404   0.00020  -0.00229   0.00103  -0.00125   2.17279
   A92        1.82555  -0.00002  -0.00007   0.00005  -0.00003   1.82553
   A93        1.92072   0.00006   0.00002   0.00006   0.00008   1.92080
   A94        2.23748  -0.00003   0.00067  -0.00025   0.00041   2.23789
   A95        2.12495  -0.00002  -0.00069   0.00020  -0.00049   2.12446
   A96        1.90380  -0.00006  -0.00001  -0.00014  -0.00015   1.90365
   A97        2.19265  -0.00001  -0.00048   0.00003  -0.00045   2.19220
   A98        2.18674   0.00007   0.00049   0.00011   0.00059   2.18733
   A99        1.91619  -0.00009   0.00034  -0.00023   0.00011   1.91630
   A100       2.16765   0.00002   0.00025  -0.00008   0.00017   2.16782
   A101       2.19934   0.00007  -0.00058   0.00031  -0.00027   2.19907
   A102       1.85852   0.00012  -0.00028   0.00026  -0.00003   1.85850
   A103       2.05872   0.00008   0.00007  -0.00020  -0.00017   2.05855
   A104       2.36383  -0.00020   0.00079  -0.00001   0.00077   2.36460
   A105       1.88334   0.00009   0.00341  -0.00033   0.00306   1.88640
   A106       1.77752   0.00012   0.00190   0.00038   0.00232   1.77984
   A107       1.86825  -0.00009   0.00082   0.00000   0.00081   1.86906
   A108       1.75574   0.00008  -0.00210   0.00076  -0.00139   1.75435
   A109       1.85447  -0.00003  -0.00105   0.00071  -0.00031   1.85416
   A110       2.29581  -0.00012  -0.00181  -0.00145  -0.00328   2.29253
   A111       2.23288  -0.00014   0.00476   0.00181   0.00647   2.23934
   A112       2.01023   0.00026  -0.00024  -0.00157  -0.00218   2.00805
   A113       1.94218  -0.00008   0.00204   0.00382   0.00588   1.94805
   A114       1.36789  -0.00018  -0.01556  -0.01001  -0.02555   1.34234
   A115       3.04963  -0.00028  -0.00503   0.00008  -0.00547   3.04416
    D1        3.11058  -0.00004  -0.00022   0.00105   0.00084   3.11142
    D2        1.01986   0.00002   0.00046   0.00115   0.00166   1.02152
    D3       -1.02061   0.00001   0.00044   0.00098   0.00143  -1.01917
    D4        1.02094  -0.00003  -0.00033   0.00124   0.00093   1.02187
    D5       -1.06978   0.00004   0.00035   0.00134   0.00174  -1.06803
    D6       -3.11025   0.00002   0.00034   0.00117   0.00152  -3.10873
    D7       -1.08703  -0.00002   0.00043   0.00075   0.00112  -1.08591
    D8        3.10544   0.00004   0.00112   0.00085   0.00194   3.10738
    D9        1.06497   0.00002   0.00110   0.00068   0.00171   1.06668
   D10       -1.76215   0.00000  -0.00350  -0.00844  -0.01188  -1.77403
   D11        1.27913  -0.00003  -0.00344  -0.00782  -0.01123   1.26791
   D12        0.34441  -0.00006  -0.00396  -0.00848  -0.01242   0.33200
   D13       -2.89749  -0.00009  -0.00389  -0.00786  -0.01176  -2.90925
   D14        2.37752   0.00001  -0.00510  -0.00800  -0.01306   2.36446
   D15       -0.86438  -0.00001  -0.00503  -0.00738  -0.01241  -0.87678
   D16        3.04012  -0.00006  -0.00005  -0.00031  -0.00043   3.03968
   D17       -0.12755  -0.00006  -0.00251   0.00069  -0.00183  -0.12938
   D18       -0.01480  -0.00005  -0.00004  -0.00088  -0.00097  -0.01577
   D19        3.10072  -0.00005  -0.00251   0.00012  -0.00237   3.09835
   D20       -3.05795   0.00015  -0.00009   0.00094   0.00090  -3.05705
   D21        0.10058   0.00005  -0.00480   0.00035  -0.00442   0.09616
   D22        0.00554   0.00011   0.00005   0.00139   0.00146   0.00701
   D23       -3.11911   0.00002  -0.00465   0.00080  -0.00386  -3.12297
   D24        0.01883  -0.00002   0.00002   0.00006   0.00013   0.01896
   D25       -2.96450  -0.00005   0.00018  -0.00089  -0.00063  -2.96512
   D26       -3.09834  -0.00002   0.00235  -0.00086   0.00148  -3.09687
   D27        0.20151  -0.00005   0.00251  -0.00181   0.00073   0.20224
   D28        0.00617  -0.00013  -0.00004  -0.00141  -0.00145   0.00472
   D29       -3.11333  -0.00006  -0.00081  -0.00009  -0.00093  -3.11427
   D30        3.13075  -0.00004   0.00468  -0.00082   0.00389   3.13464
   D31        0.01125   0.00003   0.00391   0.00050   0.00441   0.01566
   D32       -0.01514   0.00009   0.00001   0.00083   0.00082  -0.01432
   D33        2.93686   0.00008  -0.00095   0.00191   0.00087   2.93774
   D34        3.10368   0.00002   0.00081  -0.00053   0.00029   3.10396
   D35       -0.22750   0.00001  -0.00016   0.00055   0.00034  -0.22716
   D36        1.60325  -0.00001  -0.00253   0.00572   0.00316   1.60641
   D37       -2.84070   0.00016  -0.00305   0.00660   0.00350  -2.83721
   D38       -0.38638   0.00003  -0.00335   0.00506   0.00165  -0.38473
   D39       -1.33029  -0.00001  -0.00179   0.00455   0.00278  -1.32751
   D40        0.50894   0.00016  -0.00231   0.00543   0.00312   0.51206
   D41        2.96327   0.00003  -0.00261   0.00389   0.00127   2.96454
   D42        1.10733   0.00000  -0.00040   0.00286   0.00252   1.10985
   D43       -3.06943  -0.00004   0.00017   0.00273   0.00292  -3.06651
   D44       -1.02620   0.00002  -0.00072   0.00328   0.00262  -1.02359
   D45       -0.98357   0.00002   0.00027   0.00279   0.00305  -0.98052
   D46        1.12285  -0.00002   0.00083   0.00266   0.00346   1.12631
   D47       -3.11711   0.00003  -0.00005   0.00321   0.00315  -3.11395
   D48       -3.07679   0.00001  -0.00002   0.00277   0.00273  -3.07407
   D49       -0.97037  -0.00003   0.00054   0.00264   0.00313  -0.96724
   D50        1.07286   0.00003  -0.00034   0.00319   0.00283   1.07568
   D51       -1.02553  -0.00001   0.00157   0.00221   0.00376  -1.02177
   D52        1.07136   0.00000   0.00066   0.00189   0.00250   1.07387
   D53       -3.12886  -0.00002   0.00010   0.00240   0.00246  -3.12640
   D54        3.13667  -0.00002   0.00114   0.00205   0.00321   3.13988
   D55       -1.04963  -0.00001   0.00023   0.00173   0.00195  -1.04767
   D56        1.03334  -0.00003  -0.00033   0.00224   0.00190   1.03525
   D57        1.12023  -0.00002   0.00082   0.00204   0.00286   1.12309
   D58       -3.06607  -0.00001  -0.00009   0.00173   0.00161  -3.06446
   D59       -0.98310  -0.00002  -0.00065   0.00223   0.00156  -0.98154
   D60       -1.19511  -0.00003   0.00499  -0.00333   0.00154  -1.19357
   D61        1.90777   0.00000   0.00586  -0.00494   0.00080   1.90857
   D62        2.96726   0.00000   0.00426  -0.00241   0.00181   2.96906
   D63       -0.21306   0.00003   0.00513  -0.00402   0.00107  -0.21199
   D64        0.91423  -0.00006   0.00722  -0.00418   0.00298   0.91721
   D65       -2.26608  -0.00003   0.00809  -0.00579   0.00224  -2.26384
   D66       -3.06461   0.00032   0.00468   0.00346   0.00795  -3.05666
   D67        0.11538   0.00029   0.00390   0.00504   0.00876   0.12413
   D68        2.92539  -0.00013  -0.00170  -0.00220  -0.00403   2.92137
   D69       -0.25825  -0.00009  -0.00074  -0.00394  -0.00481  -0.26306
   D70       -1.66485  -0.00007  -0.10428  -0.05712  -0.16129  -1.82614
   D71        0.84004   0.00008   0.00881   0.00656   0.01566   0.85570
   D72       -1.03280   0.00002  -0.00396   0.00204  -0.00192  -1.03472
   D73        1.06528   0.00002  -0.00198   0.00181  -0.00015   1.06513
   D74        3.10048   0.00002  -0.00221   0.00180  -0.00041   3.10007
   D75       -3.12276   0.00001  -0.00437   0.00214  -0.00222  -3.12497
   D76       -1.02468   0.00001  -0.00239   0.00190  -0.00045  -1.02512
   D77        1.01052   0.00000  -0.00262   0.00189  -0.00070   1.00982
   D78        1.07130   0.00000  -0.00471   0.00232  -0.00244   1.06886
   D79       -3.11381   0.00001  -0.00273   0.00208  -0.00067  -3.11447
   D80       -1.07861   0.00000  -0.00296   0.00208  -0.00092  -1.07953
   D81        1.77862  -0.00001   0.00394  -0.00058   0.00343   1.78204
   D82       -1.27501   0.00000   0.00461  -0.00111   0.00355  -1.27146
   D83       -0.33200   0.00001   0.00233  -0.00004   0.00230  -0.32969
   D84        2.89756   0.00002   0.00301  -0.00058   0.00242   2.89999
   D85       -2.36156  -0.00002   0.00282  -0.00056   0.00229  -2.35927
   D86        0.86800  -0.00002   0.00349  -0.00110   0.00241   0.87041
   D87       -3.05151  -0.00001  -0.00029   0.00088   0.00055  -3.05095
   D88        0.15073   0.00006  -0.00088   0.00125   0.00036   0.15110
   D89        0.01369  -0.00001  -0.00104   0.00136   0.00029   0.01398
   D90       -3.06726   0.00006  -0.00163   0.00173   0.00010  -3.06716
   D91        3.06879  -0.00002   0.00041   0.00022   0.00066   3.06946
   D92       -0.09990   0.00002  -0.00203   0.00084  -0.00117  -0.10107
   D93       -0.00498   0.00000   0.00071  -0.00017   0.00055  -0.00443
   D94        3.10952   0.00003  -0.00173   0.00045  -0.00129   3.10823
   D95       -0.01756   0.00002   0.00100  -0.00207  -0.00104  -0.01860
   D96        3.04721   0.00007  -0.00915  -0.00434  -0.01346   3.03374
   D97        3.06860  -0.00004   0.00168  -0.00239  -0.00070   3.06790
   D98       -0.14982   0.00000  -0.00847  -0.00466  -0.01313  -0.16294
   D99       -0.00595   0.00002  -0.00011  -0.00113  -0.00123  -0.00719
   D100       3.10613   0.00003  -0.00267   0.00072  -0.00198   3.10415
   D101      -3.12036  -0.00001   0.00236  -0.00175   0.00063  -3.11973
   D102      -0.00828   0.00000  -0.00020   0.00010  -0.00011  -0.00839
   D103       0.01423  -0.00003  -0.00054   0.00194   0.00138   0.01562
   D104      -3.04174  -0.00009   0.01065   0.00450   0.01508  -3.02666
   D105      -3.09708  -0.00004   0.00208   0.00004   0.00213  -3.09495
   D106       0.13013  -0.00010   0.01327   0.00259   0.01583   0.14596
   D107      -1.20248   0.00010   0.00611  -0.00146   0.00465  -1.19783
   D108      -3.05696  -0.00008   0.00387  -0.00207   0.00178  -3.05518
   D109       0.79629   0.00003   0.00814  -0.00126   0.00687   0.80316
   D110       1.84209   0.00017  -0.00660  -0.00433  -0.01090   1.83119
   D111      -0.01240  -0.00002  -0.00884  -0.00494  -0.01377  -0.02617
   D112      -2.44233   0.00010  -0.00458  -0.00413  -0.00868  -2.45101
   D113      -1.05712  -0.00003  -0.00239   0.00140  -0.00102  -1.05814
   D114       3.09954  -0.00002  -0.00344   0.00178  -0.00167   3.09787
   D115       1.07116  -0.00002  -0.00399   0.00157  -0.00244   1.06872
   D116       1.06086   0.00002  -0.00267   0.00186  -0.00083   1.06003
   D117      -1.06566   0.00003  -0.00372   0.00223  -0.00148  -1.06714
   D118      -3.09404   0.00003  -0.00427   0.00202  -0.00225  -3.09629
   D119      -3.14052   0.00000  -0.00237   0.00160  -0.00076  -3.14128
   D120       1.01614   0.00001  -0.00342   0.00198  -0.00141   1.01473
   D121      -1.01224   0.00001  -0.00397   0.00177  -0.00218  -1.01441
   D122      -0.00332   0.00003   0.01912  -0.00068   0.01848   0.01516
   D123       3.13830   0.00006   0.01507  -0.00076   0.01436  -3.13053
   D124       2.12007   0.00001   0.02049  -0.00126   0.01923   2.13930
   D125      -1.02150   0.00003   0.01643  -0.00133   0.01512  -1.00639
   D126      -2.12879   0.00006   0.02049  -0.00069   0.01981  -2.10898
   D127       1.01282   0.00009   0.01644  -0.00076   0.01569   1.02851
   D128      -3.14090   0.00003  -0.00419   0.00186  -0.00229   3.13999
   D129       0.00983   0.00000  -0.00438   0.00121  -0.00317   0.00665
   D130       0.00068   0.00001  -0.00074   0.00193   0.00121   0.00189
   D131      -3.13178  -0.00002  -0.00093   0.00127   0.00033  -3.13145
   D132       3.14094  -0.00004   0.00402  -0.00104   0.00294  -3.13931
   D133       0.00036  -0.00002   0.00772  -0.00141   0.00628   0.00665
   D134      -0.00064  -0.00002   0.00085  -0.00110  -0.00028  -0.00092
   D135      -3.14121   0.00000   0.00454  -0.00147   0.00307  -3.13814
   D136      -0.00047   0.00001   0.00037  -0.00207  -0.00172  -0.00219
   D137       3.08203   0.00000   0.00834  -0.00131   0.00699   3.08901
   D138       3.13268   0.00004   0.00055  -0.00146  -0.00090   3.13178
   D139      -0.06800   0.00003   0.00853  -0.00071   0.00780  -0.06020
   D140       0.00038   0.00003  -0.00066  -0.00015  -0.00080  -0.00042
   D141       3.13802   0.00006   0.00139   0.00028   0.00169   3.13971
   D142       3.14095   0.00000  -0.00434   0.00021  -0.00414   3.13682
   D143      -0.00459   0.00004  -0.00229   0.00065  -0.00164  -0.00623
   D144       0.00005  -0.00002   0.00018   0.00133   0.00151   0.00157
   D145      -3.06713  -0.00003  -0.00981   0.00038  -0.00939  -3.07652
   D146      -3.13750  -0.00006  -0.00192   0.00089  -0.00103  -3.13853
   D147       0.07851  -0.00007  -0.01191  -0.00006  -0.01194   0.06656
   D148      -0.99656  -0.00003   0.00552   0.00017   0.00576  -0.99080
   D149       0.94128   0.00012   0.00905   0.00016   0.00924   0.95052
   D150       3.08986   0.00007   0.00347   0.00100   0.00452   3.09438
   D151       2.06424  -0.00002   0.01636   0.00122   0.01761   2.08186
   D152      -2.28111   0.00013   0.01989   0.00120   0.02110  -2.26001
   D153      -0.13253   0.00008   0.01431   0.00204   0.01637  -0.11616
   D154      -1.34770  -0.00011  -0.02554  -0.01691  -0.04248  -1.39018
   D155       1.28818  -0.00001  -0.00943  -0.00615  -0.01589   1.27229
   D156       2.92644  -0.00016  -0.02933  -0.01687  -0.04622   2.88022
   D157      -0.72087  -0.00006  -0.01321  -0.00611  -0.01963  -0.74050
   D158       0.81556  -0.00014  -0.02312  -0.01768  -0.04079   0.77477
   D159      -2.83174  -0.00005  -0.00700  -0.00692  -0.01421  -2.84595
   D160       2.03884   0.00015   0.01256   0.00826   0.02141   2.06024
   D161      -0.61293  -0.00002  -0.00247  -0.00091  -0.00253  -0.61546
   D162      -0.15837   0.00000   0.10562   0.05593   0.16170   0.00334
   D163       2.56074   0.00004   0.12003   0.06463   0.18451   2.74525
         Item               Value     Threshold  Converged?
 Maximum Force            0.001054     0.000450     NO 
 RMS     Force            0.000104     0.000300     YES
 Maximum Displacement     0.111513     0.001800     NO 
 RMS     Displacement     0.016561     0.001200     NO 
 Predicted change in Energy=-3.795566D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.100021   -2.753119    3.013357
      2          6           0       -2.461055   -3.578569    1.863880
      3          6           0       -1.220274   -2.928214    1.325089
      4          6           0       -1.004906   -2.179324    0.180745
      5          7           0       -0.001222   -2.891732    2.022047
      6          6           0        0.893978   -2.137370    1.310607
      7          7           0        0.310302   -1.679419    0.189851
      8          6           0       -4.589201    0.095523    0.971195
      9          6           0       -4.963582    0.957155   -0.255079
     10          6           0       -4.942543    0.170562   -1.593503
     11          6           0       -3.582251   -0.442097   -1.881369
     12          8           0       -2.614636    0.467054   -2.153889
     13          8           0       -3.357071   -1.679391   -1.829108
     14          6           0       -1.759901    4.104860    2.671225
     15          6           0       -1.688459    4.249283    1.127134
     16          6           0       -0.651343    3.347197    0.523481
     17          6           0       -0.749541    2.139038   -0.145206
     18          7           0        0.727519    3.584566    0.646597
     19          6           0        1.409882    2.545282    0.073276
     20          7           0        0.539938    1.641969   -0.407215
     21          6           0        5.511012    0.174800    2.377141
     22          6           0        6.051236   -0.179119    0.973509
     23          6           0        4.947581   -0.298093   -0.042211
     24          6           0        3.580696   -0.129523    0.081744
     25          7           0        5.142922   -0.622371   -1.394403
     26          6           0        3.927204   -0.641689   -2.031081
     27          7           0        2.953305   -0.346598   -1.158888
     28         30           0        0.861781   -0.248527   -1.231957
     29          1           0       -4.018644   -3.239367    3.362107
     30          1           0       -3.354887   -1.745184    2.674135
     31          1           0       -2.423319   -2.664854    3.874302
     32          1           0       -3.176484   -3.673847    1.040432
     33          1           0       -2.242940   -4.597727    2.213847
     34          1           0       -1.693659   -1.998062   -0.634259
     35          1           0        0.185360   -3.357434    2.901391
     36          1           0        1.913908   -1.970289    1.613998
     37          1           0       -3.555684   -0.267081    0.898392
     38          1           0       -5.246520   -0.780284    1.048602
     39          1           0       -4.684206    0.675031    1.899321
     40          1           0       -5.973112    1.368607   -0.119347
     41          1           0       -4.280069    1.814152   -0.335996
     42          1           0       -5.674975   -0.643144   -1.565078
     43          1           0       -5.202253    0.849004   -2.415539
     44          1           0       -2.001154    3.073737    2.954884
     45          1           0       -2.536233    4.762459    3.079269
     46          1           0       -0.808725    4.375687    3.148197
     47          1           0       -2.660882    3.997922    0.690299
     48          1           0       -1.487984    5.296690    0.860571
     49          1           0       -1.633125    1.626269   -0.495267
     50          1           0        1.145553    4.405130    1.067143
     51          1           0        2.483579    2.494045    0.001623
     52          1           0        4.983390    1.136686    2.371636
     53          1           0        4.825952   -0.597932    2.747567
     54          1           0        6.338868    0.253622    3.089443
     55          1           0        6.611239   -1.124274    1.025141
     56          1           0        6.768355    0.590635    0.652990
     57          1           0        3.019023    0.135085    0.961765
     58          1           0        6.036395   -0.815603   -1.831587
     59          1           0        3.794737   -0.862182   -3.078394
     60          8           0       -0.361552   -0.409258   -2.695599
     61          1           0       -0.355797   -1.061044   -3.417119
     62          1           0       -1.643465    0.067699   -2.446521
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1725158      0.0966354      0.0852058
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3031.8957990353 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75866.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000554    0.000303    0.001647 Ang=   0.20 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46744986     A.U. after   10 cycles
            NFock= 10  Conv=0.48D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75866.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000033987   -0.000188086   -0.000378126
      3        6           0.000370926   -0.000195434    0.000414203
      4        6          -0.000109085   -0.000066141   -0.000154272
      5        7          -0.000079499    0.000136930   -0.000134602
      6        6          -0.000244752    0.000123048    0.000138685
      7        7           0.000049445    0.000164827   -0.000170013
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000019671    0.000313662    0.000419430
     10        6          -0.000021412   -0.000344166   -0.000806877
     11        6          -0.000169181    0.000067268    0.000025405
     12        8           0.000245431    0.000204809    0.000373675
     13        8           0.000293118    0.000225325    0.000036293
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000092786   -0.000095377   -0.000136739
     16        6           0.000360297    0.000423883    0.000198496
     17        6           0.000210640   -0.000397310    0.000090316
     18        7          -0.000227512    0.000118733   -0.000327424
     19        6           0.000171365    0.000070069   -0.000166000
     20        7          -0.000456131   -0.000115337    0.000230011
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000092974   -0.000074031   -0.000122193
     23        6           0.000513512    0.000067033   -0.000444227
     24        6          -0.000427235   -0.000187490   -0.000350370
     25        7           0.000002543   -0.000077407    0.000280796
     26        6          -0.000363191   -0.000066387   -0.000233038
     27        7           0.000227082    0.000127085    0.000426342
     28       30           0.000478804    0.000210443    0.000031387
     29        1          -0.000035010   -0.000014402    0.000012432
     30        1          -0.000037788    0.000011769   -0.000059775
     31        1          -0.000016163   -0.000049810   -0.000065432
     32        1           0.000010520    0.000077760    0.000013452
     33        1          -0.000106451    0.000071096    0.000049323
     34        1          -0.000070682    0.000006444    0.000013168
     35        1           0.000066355   -0.000086141   -0.000081700
     36        1           0.000024285    0.000038254    0.000012561
     37        1           0.000056521    0.000006638   -0.000021157
     38        1          -0.000021839    0.000019030    0.000025261
     39        1          -0.000000207   -0.000077000   -0.000032541
     40        1           0.000044159   -0.000048784   -0.000062630
     41        1          -0.000002937   -0.000078275   -0.000067405
     42        1           0.000004448    0.000100499    0.000112732
     43        1           0.000038031    0.000043287    0.000113790
     44        1           0.000014822    0.000000040   -0.000023558
     45        1           0.000007664   -0.000008428   -0.000007226
     46        1          -0.000009048    0.000032777    0.000024337
     47        1          -0.000006428   -0.000057221    0.000013945
     48        1          -0.000020989   -0.000038441    0.000040163
     49        1          -0.000083338    0.000089739    0.000004040
     50        1           0.000031504   -0.000031194    0.000021522
     51        1           0.000004846   -0.000110019    0.000187315
     52        1           0.000087360   -0.000051497    0.000005567
     53        1           0.000086586    0.000012329   -0.000027110
     54        1           0.000040020    0.000026151    0.000007697
     55        1          -0.000026681    0.000059078    0.000003665
     56        1           0.000041649   -0.000026284    0.000066699
     57        1           0.000034715   -0.000035169    0.000039806
     58        1           0.000008607    0.000110039   -0.000019855
     59        1           0.000050943   -0.000105040    0.000038230
     60        8          -0.001018664    0.000170356    0.000557502
     61        1           0.000294167    0.000107921   -0.000313332
     62        1           0.000171081   -0.000796153   -0.000379706
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001018664 RMS     0.000202337

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000553684 RMS     0.000101656
 Search for a local minimum.
 Step number  31 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31
 DE= -5.23D-05 DEPred=-3.80D-05 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 3.31D-01 DXNew= 2.8275D+00 9.9382D-01
 Trust test= 1.38D+00 RLast= 3.31D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00028   0.00108   0.00186   0.00200   0.00230
     Eigenvalues ---    0.00243   0.00250   0.00362   0.00464   0.00546
     Eigenvalues ---    0.00790   0.00859   0.01073   0.01210   0.01419
     Eigenvalues ---    0.01433   0.01499   0.01595   0.01789   0.01834
     Eigenvalues ---    0.01851   0.01895   0.01920   0.01961   0.02004
     Eigenvalues ---    0.02124   0.02157   0.02242   0.02264   0.02296
     Eigenvalues ---    0.02468   0.02718   0.03015   0.03338   0.03761
     Eigenvalues ---    0.03833   0.04016   0.04081   0.04161   0.04267
     Eigenvalues ---    0.04474   0.04637   0.04813   0.04999   0.05275
     Eigenvalues ---    0.05337   0.05349   0.05374   0.05385   0.05402
     Eigenvalues ---    0.05452   0.05463   0.05478   0.05513   0.05532
     Eigenvalues ---    0.05542   0.06377   0.07612   0.08501   0.09217
     Eigenvalues ---    0.09262   0.09357   0.09495   0.09565   0.10852
     Eigenvalues ---    0.11279   0.11506   0.12291   0.12589   0.12701
     Eigenvalues ---    0.12855   0.13044   0.13244   0.14420   0.15118
     Eigenvalues ---    0.15388   0.15697   0.15949   0.15977   0.15985
     Eigenvalues ---    0.15990   0.15995   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16002   0.16007   0.16010   0.16022
     Eigenvalues ---    0.16031   0.16039   0.16053   0.16059   0.16190
     Eigenvalues ---    0.16254   0.16505   0.16913   0.17413   0.20092
     Eigenvalues ---    0.21708   0.21886   0.22280   0.22395   0.22811
     Eigenvalues ---    0.22860   0.23024   0.23090   0.23496   0.23568
     Eigenvalues ---    0.24132   0.24667   0.24916   0.25705   0.26462
     Eigenvalues ---    0.26632   0.27197   0.27543   0.27787   0.28909
     Eigenvalues ---    0.30310   0.31000   0.31863   0.32057   0.32677
     Eigenvalues ---    0.33831   0.33871   0.33919   0.33927   0.33950
     Eigenvalues ---    0.33994   0.34015   0.34028   0.34062   0.34107
     Eigenvalues ---    0.34133   0.34197   0.34226   0.34257   0.34286
     Eigenvalues ---    0.34305   0.34329   0.34362   0.34373   0.34418
     Eigenvalues ---    0.34709   0.35314   0.35649   0.36196   0.36227
     Eigenvalues ---    0.36364   0.36413   0.36472   0.39248   0.39914
     Eigenvalues ---    0.40357   0.42902   0.43128   0.43192   0.45328
     Eigenvalues ---    0.45484   0.45541   0.45589   0.45642   0.46443
     Eigenvalues ---    0.47427   0.49994   0.50128   0.50654   0.54170
     Eigenvalues ---    0.54631   0.55386   0.57403   0.704121000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-7.51297475D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49105   -0.27391   -0.67687    0.38731    0.07242
 Iteration  1 RMS(Cart)=  0.01133240 RMS(Int)=  0.00029417
 Iteration  2 RMS(Cart)=  0.00016578 RMS(Int)=  0.00004616
 Iteration  3 RMS(Cart)=  0.00000051 RMS(Int)=  0.00004616
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00003  -0.00001   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00014   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00024   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00009   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00009   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501  -0.00001   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00001   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00001   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00030   0.00001   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00006   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00024   0.00000   0.00000   0.00000   4.33660
    R1        2.93422   0.00017   0.00023   0.00007   0.00029   2.93450
    R2        2.07176   0.00004  -0.00011   0.00002  -0.00004   2.07172
    R3        2.06661   0.00004   0.00012   0.00004   0.00012   2.06672
    R4        2.07607  -0.00006   0.00005  -0.00004   0.00001   2.07608
    R5        2.83635   0.00001   0.00003  -0.00002  -0.00003   2.83631
    R6        2.06921  -0.00002   0.00013  -0.00014  -0.00001   2.06920
    R7        2.07761  -0.00008  -0.00017   0.00001  -0.00016   2.07746
    R8        2.61626   0.00007  -0.00009   0.00012  -0.00001   2.61625
    R9        2.65449  -0.00015   0.00035  -0.00023   0.00012   2.65461
   R10        2.65892   0.00006   0.00014   0.00017   0.00028   2.65919
   R11        2.04533   0.00004   0.00004   0.00001   0.00006   2.04539
   R12        2.58871  -0.00006  -0.00024  -0.00010  -0.00034   2.58837
   R13        1.91314  -0.00001  -0.00001  -0.00001  -0.00002   1.91312
   R14        2.53990  -0.00003   0.00005  -0.00003   0.00001   2.53992
   R15        2.03549   0.00003   0.00005   0.00000   0.00005   2.03554
   R16        3.95180  -0.00019  -0.00267  -0.00024  -0.00296   3.94884
   R17        2.91920   0.00007   0.00033  -0.00029   0.00010   2.91930
   R18        2.07435   0.00005  -0.00014   0.00002  -0.00011   2.07424
   R19        2.07448   0.00000   0.00007  -0.00001   0.00002   2.07450
   R20        2.07549  -0.00007  -0.00004   0.00000  -0.00003   2.07546
   R21        2.93398   0.00036  -0.00034   0.00075   0.00040   2.93438
   R22        2.07601  -0.00007  -0.00008  -0.00004  -0.00013   2.07588
   R23        2.07714  -0.00006  -0.00001  -0.00007  -0.00008   2.07705
   R24        2.87127  -0.00010  -0.00003  -0.00007  -0.00010   2.87117
   R25        2.06956  -0.00008  -0.00007  -0.00003  -0.00010   2.06946
   R26        2.07309  -0.00006   0.00023  -0.00021   0.00002   2.07310
   R27        2.56133  -0.00011  -0.00106  -0.00010  -0.00106   2.56027
   R28        2.37860  -0.00012  -0.00009   0.00012   0.00011   2.37871
   R29        2.05997  -0.00003   0.00193   0.00245   0.00437   2.06434
   R30        6.52210  -0.00017   0.03299   0.01893   0.05187   6.57396
   R31        2.93375  -0.00002   0.00011   0.00009   0.00020   2.93396
   R32        2.07171  -0.00001  -0.00002  -0.00003  -0.00003   2.07168
   R33        2.07149  -0.00001  -0.00009   0.00005  -0.00004   2.07145
   R34        2.07490   0.00001   0.00000   0.00001   0.00000   2.07491
   R35        2.83696  -0.00008   0.00004  -0.00005   0.00000   2.83696
   R36        2.06976   0.00001   0.00000   0.00001   0.00001   2.06977
   R37        2.07724  -0.00005   0.00015  -0.00016  -0.00001   2.07723
   R38        2.61605   0.00013  -0.00012   0.00014   0.00004   2.61608
   R39        2.65422  -0.00017   0.00045  -0.00023   0.00022   2.65444
   R40        2.65806  -0.00026  -0.00012  -0.00016  -0.00027   2.65779
   R41        2.04073   0.00002   0.00005   0.00018   0.00023   2.04096
   R42        2.58722   0.00007   0.00001   0.00003   0.00003   2.58725
   R43        1.91314   0.00000   0.00001   0.00000   0.00000   1.91314
   R44        2.53790   0.00011   0.00009   0.00002   0.00011   2.53801
   R45        2.03581  -0.00001   0.00001  -0.00001   0.00000   2.03581
   R46        3.94485  -0.00004  -0.00013  -0.00082  -0.00094   3.94391
   R47        2.91978   0.00025   0.00010   0.00033   0.00045   2.92023
   R48        2.07323  -0.00009  -0.00006  -0.00005  -0.00010   2.07313
   R49        2.07323  -0.00007  -0.00010  -0.00002  -0.00014   2.07309
   R50        2.06917   0.00004   0.00008   0.00001   0.00010   2.06927
   R51        2.84333   0.00000  -0.00017   0.00015  -0.00003   2.84330
   R52        2.07834  -0.00006  -0.00010  -0.00008  -0.00018   2.07817
   R53        2.07828  -0.00001   0.00007  -0.00009  -0.00001   2.07827
   R54        2.61313   0.00019  -0.00021   0.00018  -0.00003   2.61309
   R55        2.65353  -0.00019   0.00039  -0.00028   0.00011   2.65364
   R56        2.65902  -0.00047  -0.00032  -0.00039  -0.00072   2.65830
   R57        2.03524   0.00001   0.00005  -0.00004   0.00000   2.03524
   R58        2.59361   0.00020   0.00004   0.00015   0.00020   2.59381
   R59        1.91484   0.00000  -0.00001   0.00000  -0.00001   1.91483
   R60        2.53271   0.00000   0.00000   0.00000   0.00000   2.53271
   R61        2.03795  -0.00003   0.00000  -0.00003  -0.00004   2.03791
   R62        3.95916  -0.00011   0.00080  -0.00101  -0.00022   3.95894
   R63        3.61754   0.00006  -0.00014   0.00060   0.00046   3.61800
   R64        1.83746   0.00016  -0.00019   0.00000  -0.00018   1.83728
   R65        2.62721  -0.00055  -0.00820  -0.00478  -0.01299   2.61422
    A1        1.92253   0.00002   0.00005  -0.00011  -0.00009   1.92244
    A2        1.93504  -0.00004  -0.00033   0.00016  -0.00014   1.93490
    A3        1.94914  -0.00006   0.00024   0.00001   0.00025   1.94940
    A4        1.88828   0.00000   0.00009  -0.00011  -0.00002   1.88826
    A5        1.87807   0.00002   0.00004  -0.00016  -0.00015   1.87792
    A6        1.88871   0.00007  -0.00008   0.00020   0.00014   1.88885
    A7        1.95582  -0.00010  -0.00037   0.00011  -0.00037   1.95545
    A8        1.91145   0.00002  -0.00031   0.00017  -0.00013   1.91133
    A9        1.91643  -0.00005   0.00040  -0.00041   0.00005   1.91648
   A10        1.88376   0.00000  -0.00037  -0.00037  -0.00071   1.88305
   A11        1.93043   0.00013   0.00049   0.00032   0.00084   1.93127
   A12        1.86329   0.00001   0.00015   0.00018   0.00032   1.86362
   A13        2.29120  -0.00040  -0.00024  -0.00036  -0.00063   2.29057
   A14        2.15384   0.00038   0.00009   0.00030   0.00042   2.15426
   A15        1.83492   0.00002  -0.00001   0.00003   0.00004   1.83496
   A16        1.90948  -0.00003   0.00003  -0.00007  -0.00005   1.90943
   A17        2.23191  -0.00004  -0.00045  -0.00036  -0.00080   2.23111
   A18        2.14146   0.00007   0.00041   0.00046   0.00088   2.14235
   A19        1.90048   0.00001  -0.00009   0.00005  -0.00006   1.90042
   A20        2.18824   0.00003   0.00006   0.00007   0.00013   2.18837
   A21        2.19440  -0.00003   0.00008  -0.00014  -0.00006   2.19434
   A22        1.91442   0.00007   0.00018   0.00008   0.00024   1.91466
   A23        2.16267  -0.00002   0.00003  -0.00013  -0.00009   2.16258
   A24        2.20585  -0.00005  -0.00023   0.00008  -0.00015   2.20570
   A25        1.86530  -0.00007  -0.00010  -0.00010  -0.00018   1.86512
   A26        2.07740   0.00008  -0.00132   0.00068  -0.00070   2.07670
   A27        2.32617  -0.00001   0.00133  -0.00037   0.00100   2.32716
   A28        1.93883  -0.00004  -0.00069  -0.00012  -0.00083   1.93800
   A29        1.93462   0.00000   0.00006   0.00001   0.00007   1.93469
   A30        1.93430   0.00007   0.00064  -0.00010   0.00052   1.93482
   A31        1.88063   0.00003   0.00013   0.00008   0.00023   1.88087
   A32        1.88787  -0.00001   0.00016   0.00011   0.00027   1.88814
   A33        1.88554  -0.00004  -0.00030   0.00004  -0.00024   1.88530
   A34        1.98062  -0.00001  -0.00096   0.00006  -0.00095   1.97967
   A35        1.91085   0.00000   0.00066   0.00001   0.00066   1.91151
   A36        1.92049   0.00006  -0.00016  -0.00005  -0.00018   1.92031
   A37        1.88463  -0.00003   0.00030   0.00001   0.00033   1.88496
   A38        1.89982  -0.00005   0.00026  -0.00028   0.00000   1.89982
   A39        1.86348   0.00002  -0.00003   0.00026   0.00022   1.86370
   A40        1.96031  -0.00009   0.00036  -0.00084  -0.00048   1.95983
   A41        1.92302  -0.00010   0.00031  -0.00034  -0.00007   1.92295
   A42        1.90650  -0.00001   0.00007  -0.00007   0.00004   1.90654
   A43        1.87976   0.00014  -0.00052   0.00065   0.00014   1.87990
   A44        1.89584   0.00002  -0.00003   0.00036   0.00032   1.89616
   A45        1.89718   0.00004  -0.00022   0.00029   0.00007   1.89725
   A46        1.98970  -0.00004   0.00085  -0.00014   0.00080   1.99050
   A47        2.15156   0.00018  -0.00050   0.00009  -0.00047   2.15109
   A48        2.14122  -0.00014  -0.00040   0.00011  -0.00031   2.14090
   A49        2.03114   0.00009   0.00282   0.00018   0.00274   2.03388
   A50        1.53114   0.00004  -0.00627  -0.00306  -0.00942   1.52172
   A51        1.93368  -0.00003  -0.00009  -0.00004  -0.00013   1.93354
   A52        1.92518   0.00000   0.00000  -0.00002  -0.00001   1.92516
   A53        1.94900   0.00003  -0.00034   0.00021  -0.00013   1.94886
   A54        1.88816   0.00002   0.00021  -0.00007   0.00013   1.88830
   A55        1.88623   0.00001  -0.00001   0.00002   0.00000   1.88623
   A56        1.87952  -0.00002   0.00026  -0.00010   0.00017   1.87969
   A57        1.95608  -0.00002  -0.00018   0.00000  -0.00016   1.95591
   A58        1.91185   0.00001  -0.00009  -0.00010  -0.00019   1.91166
   A59        1.91583  -0.00003   0.00005  -0.00001   0.00003   1.91585
   A60        1.89133  -0.00003   0.00045  -0.00026   0.00018   1.89152
   A61        1.92736   0.00005  -0.00014   0.00018   0.00003   1.92740
   A62        1.85864   0.00002  -0.00008   0.00020   0.00012   1.85876
   A63        2.30451  -0.00040   0.00089  -0.00082   0.00010   2.30461
   A64        2.14290   0.00037  -0.00086   0.00072  -0.00016   2.14274
   A65        1.83327   0.00002  -0.00008   0.00005  -0.00004   1.83323
   A66        1.91066   0.00002   0.00006  -0.00008  -0.00003   1.91063
   A67        2.25108  -0.00013   0.00064  -0.00006   0.00058   2.25166
   A68        2.11988   0.00011  -0.00078   0.00010  -0.00068   2.11920
   A69        1.90106  -0.00003   0.00000   0.00005   0.00005   1.90111
   A70        2.18800   0.00005  -0.00027   0.00010  -0.00017   2.18783
   A71        2.19373  -0.00002   0.00027  -0.00009   0.00017   2.19390
   A72        1.91511  -0.00002  -0.00013  -0.00008  -0.00020   1.91491
   A73        2.16601   0.00001   0.00027   0.00001   0.00028   2.16630
   A74        2.20162   0.00001  -0.00014   0.00003  -0.00010   2.20151
   A75        1.86450   0.00000   0.00015   0.00012   0.00027   1.86477
   A76        2.13526   0.00011   0.00022  -0.00076  -0.00048   2.13478
   A77        2.27918  -0.00011  -0.00073   0.00039  -0.00037   2.27881
   A78        1.94381   0.00001   0.00011  -0.00007   0.00004   1.94385
   A79        1.94305  -0.00003  -0.00023  -0.00007  -0.00029   1.94276
   A80        1.92103  -0.00003  -0.00018   0.00002  -0.00017   1.92086
   A81        1.89539   0.00004   0.00041   0.00018   0.00060   1.89598
   A82        1.87943  -0.00001  -0.00027  -0.00007  -0.00035   1.87908
   A83        1.87881   0.00002   0.00016   0.00001   0.00018   1.87899
   A84        1.95510   0.00000  -0.00051   0.00000  -0.00052   1.95458
   A85        1.90947  -0.00001   0.00038  -0.00022   0.00015   1.90962
   A86        1.90966  -0.00004  -0.00037  -0.00005  -0.00040   1.90926
   A87        1.91477   0.00000   0.00033  -0.00002   0.00031   1.91508
   A88        1.91441   0.00005  -0.00002   0.00039   0.00038   1.91479
   A89        1.85788  -0.00001   0.00022  -0.00012   0.00010   1.85799
   A90        2.28486  -0.00033   0.00010  -0.00079  -0.00070   2.28416
   A91        2.17279   0.00037  -0.00006   0.00089   0.00085   2.17364
   A92        1.82553  -0.00004  -0.00005  -0.00010  -0.00015   1.82538
   A93        1.92080   0.00006   0.00008   0.00010   0.00018   1.92098
   A94        2.23789  -0.00008   0.00014  -0.00031  -0.00018   2.23772
   A95        2.12446   0.00002  -0.00021   0.00021  -0.00001   2.12445
   A96        1.90365  -0.00003  -0.00008   0.00007  -0.00001   1.90363
   A97        2.19220   0.00002  -0.00027   0.00004  -0.00022   2.19198
   A98        2.18733   0.00002   0.00034  -0.00011   0.00023   2.18756
   A99        1.91630  -0.00008  -0.00012  -0.00010  -0.00023   1.91607
   A100       2.16782  -0.00002   0.00007  -0.00012  -0.00005   2.16777
   A101       2.19907   0.00010   0.00006   0.00022   0.00028   2.19935
   A102       1.85850   0.00009   0.00018   0.00004   0.00022   1.85872
   A103       2.05855   0.00010   0.00016  -0.00037  -0.00024   2.05831
   A104       2.36460  -0.00019  -0.00013   0.00017   0.00007   2.36467
   A105       1.88640   0.00002   0.00133  -0.00112   0.00017   1.88657
   A106       1.77984   0.00011   0.00151   0.00027   0.00180   1.78164
   A107       1.86906  -0.00004   0.00006  -0.00024  -0.00019   1.86887
   A108       1.75435   0.00013  -0.00007   0.00148   0.00139   1.75574
   A109       1.85416  -0.00003  -0.00060   0.00048  -0.00010   1.85406
   A110       2.29253  -0.00015  -0.00164  -0.00104  -0.00267   2.28986
   A111       2.23934  -0.00017   0.00293   0.00202   0.00486   2.24420
   A112       2.00805   0.00015  -0.00090  -0.00173  -0.00285   2.00520
   A113       1.94805   0.00008   0.00230   0.00260   0.00492   1.95297
   A114       1.34234  -0.00018  -0.00952  -0.00686  -0.01635   1.32599
   A115       3.04416  -0.00020  -0.00292  -0.00066  -0.00380   3.04037
    D1        3.11142  -0.00004   0.00115  -0.00097   0.00019   3.11161
    D2        1.02152   0.00002   0.00205  -0.00069   0.00140   1.02292
    D3       -1.01917   0.00002   0.00182  -0.00078   0.00105  -1.01812
    D4        1.02187  -0.00002   0.00121  -0.00086   0.00036   1.02223
    D5       -1.06803   0.00003   0.00212  -0.00059   0.00157  -1.06647
    D6       -3.10873   0.00003   0.00188  -0.00067   0.00122  -3.10751
    D7       -1.08591  -0.00004   0.00138  -0.00123   0.00010  -1.08581
    D8        3.10738   0.00001   0.00229  -0.00096   0.00131   3.10869
    D9        1.06668   0.00002   0.00205  -0.00104   0.00096   1.06765
   D10       -1.77403   0.00000  -0.00257  -0.00824  -0.01077  -1.78481
   D11        1.26791  -0.00002  -0.00489  -0.00852  -0.01339   1.25452
   D12        0.33200  -0.00004  -0.00343  -0.00821  -0.01163   0.32037
   D13       -2.90925  -0.00006  -0.00575  -0.00849  -0.01424  -2.92349
   D14        2.36446   0.00005  -0.00319  -0.00803  -0.01119   2.35328
   D15       -0.87678   0.00003  -0.00550  -0.00830  -0.01380  -0.89058
   D16        3.03968   0.00001  -0.00249   0.00061  -0.00193   3.03775
   D17       -0.12938   0.00000  -0.00256   0.00201  -0.00056  -0.12994
   D18       -0.01577   0.00001  -0.00050   0.00083   0.00030  -0.01547
   D19        3.09835  -0.00001  -0.00057   0.00224   0.00167   3.10003
   D20       -3.05705   0.00007   0.00321  -0.00155   0.00169  -3.05536
   D21        0.09616   0.00008   0.00034   0.00035   0.00071   0.09687
   D22        0.00701   0.00003   0.00139  -0.00179  -0.00039   0.00662
   D23       -3.12297   0.00004  -0.00148   0.00011  -0.00137  -3.12434
   D24        0.01896  -0.00004  -0.00057   0.00043  -0.00011   0.01885
   D25       -2.96512  -0.00006  -0.00025  -0.00068  -0.00087  -2.96599
   D26       -3.09687  -0.00003  -0.00049  -0.00087  -0.00137  -3.09823
   D27        0.20224  -0.00004  -0.00016  -0.00198  -0.00213   0.20011
   D28        0.00472  -0.00006  -0.00181   0.00215   0.00034   0.00505
   D29       -3.11427   0.00000  -0.00096   0.00093  -0.00006  -3.11432
   D30        3.13464  -0.00007   0.00107   0.00024   0.00133   3.13597
   D31        0.01566  -0.00001   0.00192  -0.00098   0.00093   0.01659
   D32       -0.01432   0.00006   0.00146  -0.00158  -0.00014  -0.01447
   D33        2.93774   0.00009   0.00069  -0.00010   0.00052   2.93826
   D34        3.10396   0.00000   0.00058  -0.00033   0.00026   3.10422
   D35       -0.22716   0.00003  -0.00018   0.00115   0.00093  -0.22623
   D36        1.60641   0.00001   0.00331   0.00346   0.00675   1.61316
   D37       -2.83721   0.00020   0.00424   0.00485   0.00904  -2.82816
   D38       -0.38473   0.00005   0.00333   0.00357   0.00687  -0.37786
   D39       -1.32751  -0.00001   0.00401   0.00192   0.00594  -1.32156
   D40        0.51206   0.00018   0.00494   0.00331   0.00824   0.52030
   D41        2.96454   0.00004   0.00403   0.00203   0.00607   2.97060
   D42        1.10985   0.00000   0.00110  -0.00120  -0.00007   1.10977
   D43       -3.06651  -0.00003   0.00131  -0.00114   0.00018  -3.06633
   D44       -1.02359   0.00003   0.00156  -0.00084   0.00074  -1.02285
   D45       -0.98052   0.00000   0.00135  -0.00123   0.00014  -0.98038
   D46        1.12631  -0.00004   0.00157  -0.00116   0.00039   1.12670
   D47       -3.11395   0.00002   0.00182  -0.00087   0.00095  -3.11300
   D48       -3.07407   0.00001   0.00127  -0.00121   0.00005  -3.07401
   D49       -0.96724  -0.00003   0.00148  -0.00114   0.00031  -0.96693
   D50        1.07568   0.00003   0.00174  -0.00085   0.00087   1.07655
   D51       -1.02177  -0.00007   0.00083   0.00041   0.00123  -1.02054
   D52        1.07387  -0.00002   0.00062   0.00045   0.00104   1.07490
   D53       -3.12640  -0.00004   0.00058   0.00055   0.00110  -3.12530
   D54        3.13988  -0.00005   0.00041   0.00035   0.00077   3.14065
   D55       -1.04767   0.00000   0.00020   0.00039   0.00058  -1.04709
   D56        1.03525  -0.00002   0.00016   0.00049   0.00065   1.03589
   D57        1.12309  -0.00004   0.00015   0.00018   0.00033   1.12343
   D58       -3.06446   0.00002  -0.00006   0.00021   0.00015  -3.06431
   D59       -0.98154   0.00000  -0.00010   0.00032   0.00021  -0.98133
   D60       -1.19357  -0.00007   0.00767  -0.00223   0.00537  -1.18819
   D61        1.90857  -0.00003   0.00643  -0.00058   0.00579   1.91436
   D62        2.96906   0.00002   0.00741  -0.00171   0.00567   2.97473
   D63       -0.21199   0.00005   0.00617  -0.00007   0.00608  -0.20591
   D64        0.91721  -0.00012   0.00797  -0.00260   0.00533   0.92255
   D65       -2.26384  -0.00008   0.00673  -0.00096   0.00575  -2.25809
   D66       -3.05666   0.00027   0.00524   0.00341   0.00855  -3.04810
   D67        0.12413   0.00023   0.00647   0.00177   0.00814   0.13228
   D68        2.92137  -0.00013  -0.00256  -0.00334  -0.00598   2.91539
   D69       -0.26306  -0.00009  -0.00388  -0.00156  -0.00550  -0.26856
   D70       -1.82614  -0.00012  -0.06385  -0.03651  -0.10031  -1.92644
   D71        0.85570  -0.00003   0.00637   0.00419   0.01073   0.86643
   D72       -1.03472   0.00003   0.00107  -0.00012   0.00095  -1.03377
   D73        1.06513  -0.00001   0.00146  -0.00052   0.00095   1.06608
   D74        3.10007   0.00000   0.00134  -0.00034   0.00100   3.10107
   D75       -3.12497   0.00004   0.00086   0.00001   0.00088  -3.12409
   D76       -1.02512  -0.00001   0.00125  -0.00039   0.00088  -1.02425
   D77        1.00982   0.00000   0.00113  -0.00021   0.00093   1.01074
   D78        1.06886   0.00004   0.00077   0.00001   0.00077   1.06963
   D79       -3.11447   0.00000   0.00115  -0.00038   0.00076  -3.11371
   D80       -1.07953   0.00001   0.00103  -0.00020   0.00082  -1.07872
   D81        1.78204   0.00001   0.00005  -0.00408  -0.00401   1.77803
   D82       -1.27146   0.00002   0.00092  -0.00315  -0.00222  -1.27368
   D83       -0.32969   0.00004  -0.00003  -0.00377  -0.00380  -0.33349
   D84        2.89999   0.00004   0.00085  -0.00285  -0.00200   2.89798
   D85       -2.35927   0.00000  -0.00011  -0.00397  -0.00407  -2.36334
   D86        0.87041   0.00001   0.00076  -0.00304  -0.00228   0.86813
   D87       -3.05095  -0.00004   0.00047  -0.00017   0.00029  -3.05066
   D88        0.15110   0.00006   0.00190   0.00069   0.00260   0.15370
   D89        0.01398  -0.00003  -0.00033  -0.00094  -0.00127   0.01270
   D90       -3.06716   0.00007   0.00111  -0.00007   0.00104  -3.06612
   D91        3.06946  -0.00008  -0.00021  -0.00203  -0.00223   3.06723
   D92       -0.10107   0.00002  -0.00036   0.00024  -0.00011  -0.10118
   D93       -0.00443  -0.00005   0.00041  -0.00127  -0.00086  -0.00529
   D94        3.10823   0.00005   0.00026   0.00100   0.00125   3.10949
   D95       -0.01860   0.00010   0.00013   0.00283   0.00297  -0.01564
   D96        3.03374   0.00015  -0.00318   0.00026  -0.00291   3.03083
   D97        3.06790   0.00000  -0.00113   0.00204   0.00091   3.06881
   D98       -0.16294   0.00006  -0.00444  -0.00054  -0.00497  -0.16791
   D99       -0.00719   0.00012  -0.00034   0.00313   0.00279  -0.00440
   D100       3.10415   0.00009   0.00011   0.00183   0.00193   3.10608
   D101      -3.11973   0.00002  -0.00018   0.00085   0.00067  -3.11905
   D102      -0.00839  -0.00001   0.00027  -0.00045  -0.00018  -0.00857
   D103       0.01562  -0.00013   0.00013  -0.00362  -0.00350   0.01212
   D104      -3.02666  -0.00021   0.00374  -0.00068   0.00305  -3.02361
   D105      -3.09495  -0.00010  -0.00034  -0.00229  -0.00263  -3.09758
   D106       0.14596  -0.00018   0.00327   0.00065   0.00392   0.14988
   D107      -1.19783   0.00009   0.00576   0.00357   0.00933  -1.18850
   D108      -3.05518  -0.00009   0.00376   0.00301   0.00677  -3.04841
   D109       0.80316   0.00003   0.00616   0.00300   0.00915   0.81231
   D110       1.83119   0.00017   0.00165   0.00029   0.00195   1.83314
   D111      -0.02617  -0.00001  -0.00035  -0.00027  -0.00061  -0.02678
   D112      -2.45101   0.00011   0.00205  -0.00028   0.00177  -2.44924
   D113      -1.05814  -0.00004  -0.00006  -0.00086  -0.00093  -1.05908
   D114       3.09787  -0.00003  -0.00040  -0.00068  -0.00109   3.09678
   D115       1.06872   0.00001  -0.00067  -0.00039  -0.00108   1.06765
   D116       1.06003   0.00001   0.00039  -0.00073  -0.00035   1.05969
   D117      -1.06714   0.00002   0.00004  -0.00055  -0.00050  -1.06765
   D118      -3.09629   0.00005  -0.00023  -0.00026  -0.00049  -3.09678
   D119      -3.14128  -0.00001   0.00033  -0.00075  -0.00041   3.14149
   D120       1.01473   0.00000  -0.00001  -0.00057  -0.00057   1.01416
   D121      -1.01441   0.00004  -0.00029  -0.00028  -0.00056  -1.01497
   D122       0.01516  -0.00002   0.01364  -0.00073   0.01293   0.02809
   D123      -3.13053   0.00003   0.01259   0.00115   0.01376  -3.11676
   D124       2.13930  -0.00002   0.01401  -0.00102   0.01299   2.15229
   D125      -1.00639   0.00002   0.01296   0.00086   0.01383  -0.99256
   D126      -2.10898  -0.00001   0.01446  -0.00094   0.01352  -2.09546
   D127       1.02851   0.00003   0.01341   0.00094   0.01436   1.04287
   D128       3.13999  -0.00002  -0.00101  -0.00008  -0.00107   3.13892
   D129       0.00665   0.00002  -0.00158   0.00160   0.00003   0.00668
   D130       0.00189  -0.00005  -0.00011  -0.00169  -0.00179   0.00010
   D131      -3.13145  -0.00002  -0.00068   0.00000  -0.00069  -3.13214
   D132      -3.13931  -0.00003   0.00131  -0.00149  -0.00020  -3.13951
   D133       0.00665  -0.00005   0.00231  -0.00178   0.00052   0.00717
   D134      -0.00092   0.00000   0.00049  -0.00003   0.00045  -0.00046
   D135      -3.13814  -0.00001   0.00149  -0.00031   0.00118  -3.13697
   D136      -0.00219   0.00009  -0.00031   0.00281   0.00249   0.00030
   D137       3.08901   0.00005   0.00307   0.00017   0.00323   3.09224
   D138       3.13178   0.00005   0.00021   0.00125   0.00147   3.13325
   D139      -0.06020   0.00002   0.00359  -0.00138   0.00221  -0.05799
   D140      -0.00042   0.00005  -0.00072   0.00181   0.00110   0.00068
   D141       3.13971   0.00003   0.00135   0.00036   0.00172   3.14143
   D142       3.13682   0.00007  -0.00171   0.00210   0.00038   3.13720
   D143      -0.00623   0.00005   0.00036   0.00064   0.00100  -0.00523
   D144       0.00157  -0.00008   0.00062  -0.00279  -0.00216  -0.00060
   D145      -3.07652  -0.00006  -0.00366   0.00056  -0.00308  -3.07960
   D146      -3.13853  -0.00006  -0.00149  -0.00130  -0.00279  -3.14133
   D147       0.06656  -0.00004  -0.00578   0.00205  -0.00371   0.06285
   D148      -0.99080  -0.00004   0.00180   0.00089   0.00273  -0.98806
   D149       0.95052   0.00005   0.00361   0.00022   0.00384   0.95436
   D150       3.09438   0.00003   0.00131   0.00188   0.00321   3.09759
   D151       2.08186  -0.00007   0.00645  -0.00273   0.00374   2.08560
   D152      -2.26001   0.00002   0.00826  -0.00340   0.00485  -2.25516
   D153      -0.11616   0.00000   0.00596  -0.00174   0.00422  -0.11194
   D154      -1.39018  -0.00017  -0.01840  -0.01307  -0.03150  -1.42168
   D155       1.27229   0.00002  -0.00702  -0.00509  -0.01228   1.26001
   D156       2.88022  -0.00016  -0.01967  -0.01190  -0.03156   2.84866
   D157      -0.74050   0.00003  -0.00829  -0.00392  -0.01234  -0.75284
   D158       0.77477  -0.00019  -0.01743  -0.01393  -0.03136   0.74341
   D159      -2.84595   0.00000  -0.00605  -0.00595  -0.01214  -2.85809
   D160       2.06024   0.00017   0.00984   0.00564   0.01579   2.07604
   D161      -0.61546  -0.00003  -0.00048  -0.00116  -0.00123  -0.61669
   D162       0.00334  -0.00006   0.06039   0.03620   0.09667   0.10001
   D163       2.74525   0.00003   0.07025   0.04293   0.11309   2.85834
         Item               Value     Threshold  Converged?
 Maximum Force            0.000552     0.000450     NO 
 RMS     Force            0.000100     0.000300     YES
 Maximum Displacement     0.061671     0.001800     NO 
 RMS     Displacement     0.011353     0.001200     NO 
 Predicted change in Energy=-1.553584D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.112116   -2.745086    3.011824
      2          6           0       -2.474118   -3.568187    1.859923
      3          6           0       -1.230018   -2.919834    1.326449
      4          6           0       -1.008147   -2.176144    0.179966
      5          7           0       -0.016166   -2.876809    2.032179
      6          6           0        0.882354   -2.124261    1.323355
      7          7           0        0.305982   -1.673176    0.196044
      8          6           0       -4.589965    0.107785    0.967334
      9          6           0       -4.960119    0.964214   -0.263928
     10          6           0       -4.939106    0.169354   -1.597704
     11          6           0       -3.580338   -0.449963   -1.878137
     12          8           0       -2.606907    0.453150   -2.147218
     13          8           0       -3.361805   -1.688398   -1.823381
     14          6           0       -1.748489    4.108180    2.668123
     15          6           0       -1.681491    4.252326    1.123698
     16          6           0       -0.646054    3.350053    0.517450
     17          6           0       -0.745624    2.139671   -0.147039
     18          7           0        0.733162    3.589071    0.634610
     19          6           0        1.414381    2.548075    0.062999
     20          7           0        0.543221    1.643871   -0.413758
     21          6           0        5.509305    0.153395    2.381527
     22          6           0        6.052496   -0.182715    0.974408
     23          6           0        4.949126   -0.303421   -0.041396
     24          6           0        3.582172   -0.136043    0.083211
     25          7           0        5.143749   -0.629106   -1.393414
     26          6           0        3.927517   -0.649740   -2.029300
     27          7           0        2.954404   -0.352797   -1.156855
     28         30           0        0.863187   -0.250365   -1.229335
     29          1           0       -4.033049   -3.229501    3.356952
     30          1           0       -3.362891   -1.734881    2.676122
     31          1           0       -2.436787   -2.662728    3.874436
     32          1           0       -3.188057   -3.656208    1.034385
     33          1           0       -2.261256   -4.589807    2.205664
     34          1           0       -1.692482   -2.000018   -0.639912
     35          1           0        0.164858   -3.336670    2.915733
     36          1           0        1.899643   -1.953173    1.633399
     37          1           0       -3.557396   -0.257820    0.897026
     38          1           0       -5.249832   -0.765794    1.048295
     39          1           0       -4.684464    0.691861    1.892623
     40          1           0       -5.968414    1.379822   -0.132282
     41          1           0       -4.273407    1.818230   -0.348591
     42          1           0       -5.674588   -0.641399   -1.565885
     43          1           0       -5.194465    0.843749   -2.424430
     44          1           0       -1.987967    3.076872    2.952541
     45          1           0       -2.524243    4.765178    3.078166
     46          1           0       -0.796126    4.379874    3.142230
     47          1           0       -2.655247    4.000834    0.689901
     48          1           0       -1.481743    5.299664    0.856340
     49          1           0       -1.629715    1.624861   -0.493178
     50          1           0        1.151880    4.410936    1.051925
     51          1           0        2.487902    2.496423   -0.010931
     52          1           0        4.973013    1.110422    2.385002
     53          1           0        4.831901   -0.629289    2.744851
     54          1           0        6.336766    0.233628    3.094212
     55          1           0        6.621972   -1.122523    1.017306
     56          1           0        6.761644    0.597207    0.660829
     57          1           0        3.020891    0.128502    0.963504
     58          1           0        6.037067   -0.822908   -1.830645
     59          1           0        3.794360   -0.872947   -3.075929
     60          8           0       -0.357426   -0.415000   -2.695129
     61          1           0       -0.341626   -1.052982   -3.428610
     62          1           0       -1.635712    0.050160   -2.443394
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726841      0.0966368      0.0852251
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3032.4393970475 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75867.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000921    0.000351    0.000808 Ang=   0.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46747854     A.U. after    9 cycles
            NFock=  9  Conv=0.94D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75867.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005270   -0.000091089   -0.000326863
      3        6           0.000320030   -0.000049951    0.000448866
      4        6          -0.000041549   -0.000097737   -0.000084032
      5        7          -0.000140054    0.000037746   -0.000143502
      6        6          -0.000093785    0.000236735    0.000108999
      7        7          -0.000100310   -0.000007062   -0.000137683
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000054250    0.000210077    0.000338103
     10        6          -0.000023952   -0.000215029   -0.000575016
     11        6          -0.000220129    0.000020563   -0.000060210
     12        8           0.000163665    0.000318775    0.000274469
     13        8           0.000263817    0.000054564   -0.000000429
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000117129   -0.000102892   -0.000115659
     16        6           0.000445191    0.000404338    0.000248247
     17        6           0.000096273   -0.000241065   -0.000246182
     18        7          -0.000279529   -0.000012852   -0.000117816
     19        6           0.000067491    0.000219946   -0.000491980
     20        7          -0.000291637   -0.000382723    0.000734938
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000146639   -0.000038230   -0.000039044
     23        6           0.000471283   -0.000081823   -0.000456469
     24        6          -0.000383502    0.000120849   -0.000233562
     25        7          -0.000002278   -0.000100875    0.000342919
     26        6          -0.000223252    0.000088597   -0.000182275
     27        7           0.000054079   -0.000188158    0.000280120
     28       30           0.000570686    0.000279056   -0.000084868
     29        1          -0.000040686   -0.000013921    0.000013581
     30        1          -0.000028188   -0.000002784   -0.000033812
     31        1          -0.000011441   -0.000050330   -0.000054393
     32        1           0.000017885    0.000031075    0.000014549
     33        1          -0.000064829    0.000039207    0.000059115
     34        1          -0.000037199   -0.000016135    0.000021040
     35        1           0.000071106   -0.000105370   -0.000088602
     36        1           0.000001230    0.000014321    0.000026120
     37        1           0.000087701   -0.000032033    0.000030509
     38        1          -0.000011284    0.000019227    0.000007009
     39        1           0.000012571   -0.000044769   -0.000033145
     40        1           0.000007438   -0.000052396   -0.000033795
     41        1          -0.000002887   -0.000062763   -0.000086096
     42        1          -0.000014010    0.000082894    0.000093880
     43        1           0.000050930    0.000042066    0.000094497
     44        1          -0.000001235   -0.000006143   -0.000014908
     45        1           0.000002721   -0.000001858    0.000003672
     46        1          -0.000016810    0.000036388    0.000031601
     47        1           0.000003627   -0.000053383    0.000003168
     48        1          -0.000030340   -0.000040114    0.000037594
     49        1          -0.000053320    0.000134024    0.000021425
     50        1           0.000045439   -0.000036171    0.000022885
     51        1           0.000021663   -0.000076536    0.000145997
     52        1           0.000041057   -0.000037276    0.000009631
     53        1           0.000049627    0.000011660   -0.000009230
     54        1           0.000018165    0.000019003   -0.000008974
     55        1          -0.000019091    0.000016907    0.000012408
     56        1           0.000046952   -0.000035833    0.000025497
     57        1           0.000044521    0.000032699    0.000027149
     58        1           0.000000465    0.000095494   -0.000045615
     59        1           0.000052573   -0.000032284    0.000020405
     60        8          -0.000851310   -0.000128781    0.000359949
     61        1           0.000317879    0.000115096   -0.000235587
     62        1           0.000072040   -0.000420545   -0.000235124
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000851310 RMS     0.000181147

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000416955 RMS     0.000084003
 Search for a local minimum.
 Step number  32 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32
 DE= -2.87D-05 DEPred=-1.55D-05 R= 1.85D+00
 TightC=F SS=  1.41D+00  RLast= 2.07D-01 DXNew= 2.8275D+00 6.2002D-01
 Trust test= 1.85D+00 RLast= 2.07D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00024   0.00095   0.00182   0.00200   0.00230
     Eigenvalues ---    0.00242   0.00249   0.00364   0.00457   0.00572
     Eigenvalues ---    0.00790   0.00856   0.01062   0.01221   0.01412
     Eigenvalues ---    0.01440   0.01489   0.01630   0.01800   0.01850
     Eigenvalues ---    0.01864   0.01893   0.01919   0.01988   0.02056
     Eigenvalues ---    0.02118   0.02201   0.02253   0.02293   0.02412
     Eigenvalues ---    0.02553   0.02804   0.03068   0.03307   0.03578
     Eigenvalues ---    0.03838   0.03992   0.04092   0.04148   0.04241
     Eigenvalues ---    0.04441   0.04616   0.04814   0.04885   0.05090
     Eigenvalues ---    0.05338   0.05353   0.05359   0.05382   0.05398
     Eigenvalues ---    0.05437   0.05461   0.05469   0.05514   0.05532
     Eigenvalues ---    0.05545   0.06043   0.07456   0.08471   0.09132
     Eigenvalues ---    0.09267   0.09323   0.09396   0.09612   0.10902
     Eigenvalues ---    0.11244   0.11546   0.12309   0.12565   0.12710
     Eigenvalues ---    0.12853   0.13052   0.13323   0.14404   0.15155
     Eigenvalues ---    0.15356   0.15684   0.15932   0.15975   0.15984
     Eigenvalues ---    0.15987   0.15992   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16008   0.16012   0.16018
     Eigenvalues ---    0.16030   0.16038   0.16043   0.16060   0.16190
     Eigenvalues ---    0.16201   0.16455   0.16953   0.17422   0.20117
     Eigenvalues ---    0.21594   0.21888   0.22272   0.22383   0.22798
     Eigenvalues ---    0.22861   0.23035   0.23103   0.23496   0.23591
     Eigenvalues ---    0.24122   0.24649   0.24981   0.25687   0.25800
     Eigenvalues ---    0.26475   0.27110   0.27525   0.27862   0.28628
     Eigenvalues ---    0.29336   0.30711   0.31864   0.32020   0.32706
     Eigenvalues ---    0.33817   0.33852   0.33921   0.33933   0.33943
     Eigenvalues ---    0.33994   0.34011   0.34024   0.34062   0.34113
     Eigenvalues ---    0.34134   0.34220   0.34233   0.34249   0.34289
     Eigenvalues ---    0.34308   0.34342   0.34365   0.34375   0.34414
     Eigenvalues ---    0.34447   0.35069   0.35647   0.36107   0.36212
     Eigenvalues ---    0.36360   0.36415   0.36471   0.39249   0.39777
     Eigenvalues ---    0.39958   0.42894   0.43049   0.43225   0.45327
     Eigenvalues ---    0.45481   0.45542   0.45589   0.45640   0.46029
     Eigenvalues ---    0.46457   0.49933   0.50056   0.50354   0.54167
     Eigenvalues ---    0.54527   0.55387   0.57573   0.705391000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-6.69120282D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33875    0.65322   -3.10090    1.73979    0.36915
 Iteration  1 RMS(Cart)=  0.01050319 RMS(Int)=  0.00026525
 Iteration  2 RMS(Cart)=  0.00013617 RMS(Int)=  0.00004083
 New curvilinear step failed, DQL= 2.34D-06 SP=-1.70D-02.
 ITry= 1 IFail=1 DXMaxC= 6.34D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01045380 RMS(Int)=  0.00024273
 Iteration  2 RMS(Cart)=  0.00012714 RMS(Int)=  0.00004252
 New curvilinear step failed, DQL= 2.43D-06 SP=-1.90D-02.
 ITry= 2 IFail=1 DXMaxC= 6.29D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01041675 RMS(Int)=  0.00022131
 Iteration  2 RMS(Cart)=  0.00011859 RMS(Int)=  0.00004420
 New curvilinear step failed, DQL= 2.55D-06 SP=-3.20D-02.
 ITry= 3 IFail=1 DXMaxC= 6.23D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01039216 RMS(Int)=  0.00020101
 Iteration  2 RMS(Cart)=  0.00011058 RMS(Int)=  0.00004586
 New curvilinear step failed, DQL= 2.63D-06 SP=-7.67D-03.
 ITry= 4 IFail=1 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01038028 RMS(Int)=  0.00018200
 Iteration  2 RMS(Cart)=  0.00010348 RMS(Int)=  0.00004748
 Iteration  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00004747
 ITry= 5 IFail=0 DXMaxC= 6.12D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00012   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00015   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00013   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00000   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00007   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501  -0.00005   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00006   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00015   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00006   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00016   0.00000   0.00000   0.00000   4.33660
    R1        2.93450   0.00011   0.00081  -0.00012   0.00074   2.93525
    R2        2.07172   0.00004   0.00016  -0.00011   0.00008   2.07180
    R3        2.06672   0.00001   0.00003   0.00007   0.00008   2.06680
    R4        2.07608  -0.00005  -0.00013   0.00001  -0.00013   2.07595
    R5        2.83631   0.00002   0.00003  -0.00013  -0.00004   2.83627
    R6        2.06920  -0.00002   0.00003  -0.00015  -0.00005   2.06915
    R7        2.07746  -0.00003  -0.00031   0.00011  -0.00025   2.07721
    R8        2.61625   0.00004   0.00015  -0.00002   0.00015   2.61640
    R9        2.65461  -0.00017  -0.00018  -0.00020  -0.00031   2.65430
   R10        2.65919   0.00001   0.00026   0.00006   0.00031   2.65951
   R11        2.04539   0.00001   0.00013  -0.00003   0.00011   2.04550
   R12        2.58837   0.00003  -0.00039   0.00010  -0.00034   2.58803
   R13        1.91312  -0.00001  -0.00004   0.00000  -0.00004   1.91308
   R14        2.53992   0.00000  -0.00005   0.00002  -0.00004   2.53988
   R15        2.03554   0.00001   0.00006  -0.00001   0.00005   2.03558
   R16        3.94884  -0.00001  -0.00312   0.00032  -0.00291   3.94592
   R17        2.91930   0.00008   0.00053  -0.00035   0.00026   2.91956
   R18        2.07424   0.00009   0.00002   0.00010   0.00012   2.07435
   R19        2.07450  -0.00001  -0.00003   0.00004   0.00002   2.07452
   R20        2.07546  -0.00005  -0.00017   0.00005  -0.00016   2.07530
   R21        2.93438   0.00027   0.00092   0.00043   0.00120   2.93558
   R22        2.07588  -0.00003  -0.00019   0.00001  -0.00018   2.07570
   R23        2.07705  -0.00005  -0.00020  -0.00003  -0.00022   2.07683
   R24        2.87117  -0.00007  -0.00064   0.00019  -0.00049   2.87067
   R25        2.06946  -0.00005  -0.00028   0.00003  -0.00027   2.06919
   R26        2.07310  -0.00005   0.00000  -0.00010  -0.00005   2.07305
   R27        2.56027   0.00005  -0.00064  -0.00005  -0.00076   2.55951
   R28        2.37871   0.00005  -0.00035   0.00037  -0.00023   2.37849
   R29        2.06434   0.00004   0.00041   0.00260   0.00202   2.06636
   R30        6.57396  -0.00014   0.02837   0.01444   0.03707   6.61104
   R31        2.93396  -0.00004  -0.00002   0.00022   0.00009   2.93405
   R32        2.07168   0.00000   0.00006  -0.00009  -0.00004   2.07164
   R33        2.07145   0.00000  -0.00016   0.00014  -0.00004   2.07141
   R34        2.07491   0.00001   0.00001   0.00000   0.00003   2.07493
   R35        2.83696  -0.00007   0.00007  -0.00027  -0.00013   2.83683
   R36        2.06977   0.00001   0.00008  -0.00005   0.00005   2.06982
   R37        2.07723  -0.00005  -0.00004  -0.00012  -0.00011   2.07712
   R38        2.61608   0.00013   0.00015   0.00006   0.00014   2.61622
   R39        2.65444  -0.00023   0.00003  -0.00035  -0.00016   2.65428
   R40        2.65779  -0.00019  -0.00081   0.00002  -0.00085   2.65694
   R41        2.04096  -0.00003  -0.00001   0.00012   0.00006   2.04101
   R42        2.58725   0.00006   0.00029  -0.00001   0.00030   2.58755
   R43        1.91314   0.00000  -0.00001   0.00001   0.00000   1.91315
   R44        2.53801   0.00005   0.00022  -0.00003   0.00019   2.53820
   R45        2.03581   0.00001   0.00006  -0.00003   0.00004   2.03585
   R46        3.94391  -0.00004  -0.00166   0.00030  -0.00154   3.94237
   R47        2.92023   0.00016   0.00075   0.00015   0.00085   2.92108
   R48        2.07313  -0.00005  -0.00019  -0.00002  -0.00021   2.07291
   R49        2.07309  -0.00004  -0.00032   0.00010  -0.00023   2.07285
   R50        2.06927   0.00001   0.00021  -0.00011   0.00012   2.06939
   R51        2.84330  -0.00002  -0.00041   0.00025  -0.00024   2.84306
   R52        2.07817  -0.00002  -0.00016  -0.00002  -0.00017   2.07800
   R53        2.07827   0.00000   0.00001  -0.00004  -0.00001   2.07826
   R54        2.61309   0.00021  -0.00006   0.00040   0.00020   2.61329
   R55        2.65364  -0.00023   0.00004  -0.00051  -0.00027   2.65337
   R56        2.65830  -0.00031  -0.00153   0.00007  -0.00148   2.65682
   R57        2.03524   0.00001   0.00009  -0.00010   0.00003   2.03527
   R58        2.59381   0.00014   0.00058  -0.00001   0.00057   2.59438
   R59        1.91483   0.00001   0.00000   0.00001   0.00000   1.91484
   R60        2.53271   0.00001   0.00006  -0.00003   0.00004   2.53275
   R61        2.03791  -0.00002  -0.00006  -0.00003  -0.00008   2.03783
   R62        3.95894  -0.00014  -0.00128  -0.00076  -0.00172   3.95722
   R63        3.61800   0.00015   0.00003   0.00096   0.00062   3.61862
   R64        1.83728   0.00012  -0.00018  -0.00003  -0.00017   1.83711
   R65        2.61422  -0.00024  -0.00760  -0.00479  -0.01042   2.60380
    A1        1.92244   0.00002  -0.00005   0.00002  -0.00004   1.92240
    A2        1.93490  -0.00002  -0.00023   0.00000  -0.00024   1.93467
    A3        1.94940  -0.00006  -0.00007  -0.00006  -0.00011   1.94929
    A4        1.88826   0.00000  -0.00008   0.00003  -0.00007   1.88819
    A5        1.87792   0.00001  -0.00017   0.00006  -0.00012   1.87780
    A6        1.88885   0.00005   0.00061  -0.00004   0.00058   1.88944
    A7        1.95545  -0.00002  -0.00121   0.00016  -0.00109   1.95436
    A8        1.91133   0.00000  -0.00016   0.00009  -0.00011   1.91122
    A9        1.91648  -0.00005  -0.00035  -0.00001  -0.00036   1.91611
   A10        1.88305  -0.00001  -0.00020  -0.00054  -0.00053   1.88251
   A11        1.93127   0.00008   0.00136   0.00031   0.00154   1.93281
   A12        1.86362   0.00002   0.00064  -0.00003   0.00063   1.86425
   A13        2.29057  -0.00037  -0.00161  -0.00022  -0.00172   2.28885
   A14        2.15426   0.00036   0.00124   0.00018   0.00133   2.15559
   A15        1.83496   0.00002   0.00013   0.00006   0.00015   1.83511
   A16        1.90943   0.00001  -0.00013  -0.00003  -0.00015   1.90928
   A17        2.23111  -0.00005  -0.00060  -0.00022  -0.00073   2.23038
   A18        2.14235   0.00004   0.00078   0.00028   0.00095   2.14330
   A19        1.90042   0.00001  -0.00012   0.00004  -0.00009   1.90033
   A20        2.18837   0.00002   0.00019   0.00010   0.00026   2.18863
   A21        2.19434  -0.00003  -0.00008  -0.00015  -0.00017   2.19418
   A22        1.91466   0.00003   0.00038  -0.00006   0.00034   1.91501
   A23        2.16258  -0.00003  -0.00012  -0.00015  -0.00022   2.16237
   A24        2.20570   0.00000  -0.00029   0.00022  -0.00016   2.20554
   A25        1.86512  -0.00006  -0.00025   0.00000  -0.00026   1.86487
   A26        2.07670   0.00018  -0.00011   0.00067   0.00033   2.07702
   A27        2.32716  -0.00011   0.00046  -0.00072   0.00000   2.32717
   A28        1.93800   0.00005  -0.00070   0.00032  -0.00051   1.93750
   A29        1.93469  -0.00002   0.00002  -0.00009  -0.00003   1.93466
   A30        1.93482   0.00002   0.00071  -0.00021   0.00062   1.93544
   A31        1.88087   0.00000   0.00043  -0.00015   0.00031   1.88117
   A32        1.88814  -0.00004  -0.00005   0.00006  -0.00002   1.88812
   A33        1.88530  -0.00001  -0.00042   0.00007  -0.00037   1.88492
   A34        1.97967   0.00007  -0.00108   0.00069  -0.00059   1.97908
   A35        1.91151  -0.00004   0.00089  -0.00039   0.00062   1.91213
   A36        1.92031   0.00006   0.00026   0.00002   0.00025   1.92056
   A37        1.88496  -0.00004  -0.00001  -0.00006  -0.00007   1.88489
   A38        1.89982  -0.00009  -0.00058  -0.00032  -0.00079   1.89902
   A39        1.86370   0.00004   0.00062   0.00002   0.00065   1.86435
   A40        1.95983  -0.00009  -0.00154   0.00013  -0.00134   1.95849
   A41        1.92295  -0.00010  -0.00028   0.00019  -0.00017   1.92278
   A42        1.90654   0.00001  -0.00060  -0.00019  -0.00076   1.90578
   A43        1.87990   0.00014   0.00103   0.00036   0.00122   1.88112
   A44        1.89616   0.00001   0.00062  -0.00037   0.00037   1.89653
   A45        1.89725   0.00003   0.00085  -0.00013   0.00079   1.89804
   A46        1.99050  -0.00009   0.00010  -0.00001   0.00005   1.99056
   A47        2.15109   0.00016   0.00099  -0.00030   0.00088   2.15197
   A48        2.14090  -0.00007  -0.00115   0.00033  -0.00098   2.13992
   A49        2.03388  -0.00006   0.00134  -0.00050   0.00132   2.03520
   A50        1.52172   0.00009  -0.00540  -0.00197  -0.00661   1.51512
   A51        1.93354  -0.00003  -0.00024   0.00000  -0.00021   1.93333
   A52        1.92516   0.00000  -0.00006   0.00000  -0.00008   1.92509
   A53        1.94886   0.00004  -0.00002   0.00010   0.00004   1.94890
   A54        1.88830   0.00001   0.00015  -0.00005   0.00012   1.88842
   A55        1.88623   0.00001   0.00020   0.00002   0.00024   1.88647
   A56        1.87969  -0.00003  -0.00001  -0.00008  -0.00010   1.87959
   A57        1.95591   0.00000  -0.00028   0.00004  -0.00036   1.95556
   A58        1.91166   0.00002  -0.00073   0.00034  -0.00052   1.91113
   A59        1.91585  -0.00004   0.00009   0.00001   0.00016   1.91601
   A60        1.89152  -0.00004  -0.00012  -0.00041  -0.00034   1.89118
   A61        1.92740   0.00005   0.00075   0.00004   0.00080   1.92820
   A62        1.85876   0.00002   0.00030  -0.00003   0.00027   1.85903
   A63        2.30461  -0.00042  -0.00132  -0.00090  -0.00191   2.30269
   A64        2.14274   0.00038   0.00132   0.00071   0.00179   2.14453
   A65        1.83323   0.00003  -0.00005   0.00011   0.00003   1.83326
   A66        1.91063   0.00001   0.00012  -0.00016   0.00001   1.91064
   A67        2.25166  -0.00014  -0.00022  -0.00016  -0.00031   2.25136
   A68        2.11920   0.00013  -0.00006   0.00039   0.00019   2.11939
   A69        1.90111  -0.00002  -0.00007   0.00004  -0.00006   1.90106
   A70        2.18783   0.00006   0.00006   0.00016   0.00016   2.18799
   A71        2.19390  -0.00003   0.00007  -0.00022  -0.00006   2.19384
   A72        1.91491   0.00001  -0.00023  -0.00006  -0.00031   1.91460
   A73        2.16630  -0.00002   0.00040  -0.00016   0.00032   2.16662
   A74        2.20151   0.00001  -0.00009   0.00025   0.00009   2.20160
   A75        1.86477  -0.00002   0.00022   0.00003   0.00029   1.86506
   A76        2.13478   0.00012  -0.00027  -0.00016  -0.00039   2.13439
   A77        2.27881  -0.00008  -0.00007   0.00048   0.00037   2.27918
   A78        1.94385   0.00002   0.00013   0.00002   0.00015   1.94399
   A79        1.94276  -0.00001  -0.00028   0.00000  -0.00030   1.94246
   A80        1.92086  -0.00003  -0.00047   0.00002  -0.00045   1.92041
   A81        1.89598   0.00001   0.00097  -0.00014   0.00087   1.89686
   A82        1.87908  -0.00001  -0.00046   0.00001  -0.00044   1.87865
   A83        1.87899   0.00001   0.00012   0.00010   0.00018   1.87917
   A84        1.95458   0.00006  -0.00123   0.00073  -0.00075   1.95383
   A85        1.90962  -0.00001  -0.00006  -0.00011  -0.00012   1.90950
   A86        1.90926  -0.00004  -0.00020  -0.00013  -0.00030   1.90896
   A87        1.91508  -0.00002   0.00043  -0.00021   0.00029   1.91537
   A88        1.91479   0.00001   0.00092   0.00006   0.00094   1.91573
   A89        1.85799  -0.00001   0.00020  -0.00040  -0.00003   1.85795
   A90        2.28416  -0.00027  -0.00205  -0.00019  -0.00213   2.28203
   A91        2.17364   0.00027   0.00209   0.00032   0.00226   2.17590
   A92        1.82538  -0.00001  -0.00005  -0.00013  -0.00013   1.82525
   A93        1.92098   0.00001   0.00015   0.00009   0.00019   1.92117
   A94        2.23772  -0.00006  -0.00040  -0.00022  -0.00053   2.23718
   A95        2.12445   0.00005   0.00026   0.00014   0.00035   2.12480
   A96        1.90363  -0.00001  -0.00014   0.00015  -0.00004   1.90359
   A97        2.19198   0.00003  -0.00011   0.00014  -0.00002   2.19196
   A98        2.18756  -0.00002   0.00024  -0.00028   0.00007   2.18763
   A99        1.91607  -0.00004  -0.00056   0.00015  -0.00048   1.91560
   A100       2.16777  -0.00003  -0.00010  -0.00022  -0.00023   2.16753
   A101       2.19935   0.00008   0.00067   0.00007   0.00071   2.20006
   A102       1.85872   0.00004   0.00060  -0.00025   0.00045   1.85917
   A103       2.05831   0.00004   0.00001  -0.00068  -0.00034   2.05797
   A104       2.36467  -0.00008  -0.00070   0.00093  -0.00014   2.36453
   A105       1.88657  -0.00003  -0.00068  -0.00088  -0.00126   1.88530
   A106       1.78164   0.00006   0.00159   0.00011   0.00165   1.78328
   A107       1.86887   0.00001  -0.00063  -0.00029  -0.00078   1.86809
   A108       1.75574   0.00010   0.00206   0.00098   0.00269   1.75843
   A109       1.85406  -0.00003   0.00003   0.00022   0.00019   1.85425
   A110       2.28986  -0.00011  -0.00225  -0.00032  -0.00246   2.28740
   A111       2.24420  -0.00011   0.00293   0.00144   0.00369   2.24789
   A112       2.00520   0.00007  -0.00262  -0.00039  -0.00273   2.00247
   A113       1.95297   0.00012   0.00423   0.00265   0.00579   1.95876
   A114       1.32599  -0.00011  -0.01012  -0.00547  -0.01327   1.31272
   A115       3.04037  -0.00017  -0.00207  -0.00229  -0.00323   3.03713
    D1        3.11161  -0.00002   0.00206  -0.00251   0.00055   3.11216
    D2        1.02292   0.00001   0.00319  -0.00200   0.00199   1.02490
    D3       -1.01812   0.00002   0.00271  -0.00201   0.00150  -1.01662
    D4        1.02223  -0.00002   0.00234  -0.00256   0.00081   1.02303
    D5       -1.06647   0.00001   0.00347  -0.00204   0.00225  -1.06422
    D6       -3.10751   0.00003   0.00299  -0.00205   0.00176  -3.10575
    D7       -1.08581  -0.00003   0.00177  -0.00246   0.00030  -1.08551
    D8        3.10869   0.00000   0.00290  -0.00194   0.00174   3.11042
    D9        1.06765   0.00001   0.00242  -0.00196   0.00125   1.06890
   D10       -1.78481   0.00000  -0.00800  -0.00258  -0.00956  -1.79437
   D11        1.25452   0.00002  -0.01162  -0.00234  -0.01303   1.24149
   D12        0.32037  -0.00002  -0.00908  -0.00273  -0.01072   0.30965
   D13       -2.92349   0.00000  -0.01270  -0.00249  -0.01419  -2.93768
   D14        2.35328   0.00003  -0.00768  -0.00291  -0.00943   2.34385
   D15       -0.89058   0.00005  -0.01130  -0.00267  -0.01290  -0.90348
   D16        3.03775   0.00004  -0.00404   0.00017  -0.00393   3.03382
   D17       -0.12994   0.00002  -0.00165   0.00163  -0.00068  -0.13062
   D18       -0.01547  -0.00001  -0.00098  -0.00005  -0.00101  -0.01647
   D19        3.10003  -0.00003   0.00140   0.00142   0.00224   3.10227
   D20       -3.05536   0.00005   0.00485  -0.00011   0.00478  -3.05058
   D21        0.09687   0.00007   0.00398   0.00078   0.00445   0.10132
   D22        0.00662   0.00005   0.00192   0.00006   0.00196   0.00858
   D23       -3.12434   0.00006   0.00105   0.00095   0.00162  -3.12271
   D24        0.01885  -0.00004  -0.00032   0.00002  -0.00031   0.01854
   D25       -2.96599  -0.00003  -0.00092   0.00037  -0.00071  -2.96670
   D26       -3.09823  -0.00002  -0.00252  -0.00135  -0.00334  -3.10157
   D27        0.20011  -0.00001  -0.00313  -0.00100  -0.00373   0.19637
   D28        0.00505  -0.00007  -0.00221  -0.00005  -0.00224   0.00281
   D29       -3.11432   0.00000  -0.00060  -0.00032  -0.00079  -3.11511
   D30        3.13597  -0.00009  -0.00133  -0.00094  -0.00190   3.13406
   D31        0.01659  -0.00002   0.00027  -0.00121  -0.00045   0.01614
   D32       -0.01447   0.00007   0.00155   0.00002   0.00156  -0.01290
   D33        2.93826   0.00010   0.00218  -0.00020   0.00207   2.94033
   D34        3.10422  -0.00001  -0.00011   0.00029   0.00007   3.10429
   D35       -0.22623   0.00003   0.00053   0.00006   0.00057  -0.22566
   D36        1.61316   0.00003   0.01051   0.00058   0.01085   1.62401
   D37       -2.82816   0.00015   0.01320   0.00142   0.01406  -2.81410
   D38       -0.37786   0.00007   0.01109   0.00089   0.01162  -0.36624
   D39       -1.32156   0.00002   0.00981   0.00090   0.01035  -1.31121
   D40        0.52030   0.00014   0.01251   0.00175   0.01356   0.53386
   D41        2.97060   0.00006   0.01040   0.00122   0.01112   2.98172
   D42        1.10977   0.00000   0.00271  -0.00237   0.00127   1.11104
   D43       -3.06633  -0.00002   0.00260  -0.00227   0.00123  -3.06510
   D44       -1.02285   0.00003   0.00403  -0.00246   0.00253  -1.02032
   D45       -0.98038  -0.00001   0.00261  -0.00233   0.00124  -0.97914
   D46        1.12670  -0.00004   0.00251  -0.00223   0.00120   1.12790
   D47       -3.11300   0.00001   0.00394  -0.00242   0.00250  -3.11051
   D48       -3.07401   0.00001   0.00265  -0.00222   0.00132  -3.07269
   D49       -0.96693  -0.00002   0.00255  -0.00211   0.00128  -0.96565
   D50        1.07655   0.00003   0.00398  -0.00230   0.00258   1.07913
   D51       -1.02054  -0.00008   0.00113  -0.00061   0.00074  -1.01980
   D52        1.07490  -0.00003   0.00123   0.00007   0.00127   1.07618
   D53       -3.12530  -0.00004   0.00174  -0.00010   0.00166  -3.12363
   D54        3.14065  -0.00005   0.00071  -0.00051   0.00038   3.14103
   D55       -1.04709   0.00000   0.00081   0.00016   0.00091  -1.04618
   D56        1.03589  -0.00001   0.00132   0.00000   0.00131   1.03720
   D57        1.12343  -0.00003   0.00028  -0.00034   0.00007   1.12350
   D58       -3.06431   0.00003   0.00038   0.00033   0.00060  -3.06371
   D59       -0.98133   0.00002   0.00089   0.00017   0.00100  -0.98033
   D60       -1.18819  -0.00005   0.00769   0.00163   0.00869  -1.17950
   D61        1.91436  -0.00006   0.00602   0.00205   0.00732   1.92168
   D62        2.97473   0.00003   0.00831   0.00107   0.00893   2.98366
   D63       -0.20591   0.00002   0.00664   0.00149   0.00755  -0.19835
   D64        0.92255  -0.00009   0.00639   0.00123   0.00713   0.92967
   D65       -2.25809  -0.00010   0.00472   0.00165   0.00575  -2.25234
   D66       -3.04810   0.00014   0.00821   0.00084   0.00888  -3.03922
   D67        0.13228   0.00015   0.00981   0.00043   0.01020   0.14247
   D68        2.91539  -0.00002  -0.00569   0.00001  -0.00561   2.90978
   D69       -0.26856  -0.00003  -0.00747   0.00046  -0.00707  -0.27563
   D70       -1.92644  -0.00016  -0.06181  -0.03070  -0.08033  -2.00677
   D71        0.86643  -0.00013   0.00794   0.00062   0.00826   0.87469
   D72       -1.03377   0.00003   0.00468   0.00035   0.00489  -1.02888
   D73        1.06608  -0.00002   0.00385   0.00009   0.00388   1.06996
   D74        3.10107  -0.00001   0.00385   0.00026   0.00400   3.10507
   D75       -3.12409   0.00004   0.00469   0.00041   0.00493  -3.11916
   D76       -1.02425  -0.00001   0.00387   0.00016   0.00392  -1.02033
   D77        1.01074   0.00000   0.00386   0.00032   0.00404   1.01478
   D78        1.06963   0.00004   0.00476   0.00045   0.00508   1.07471
   D79       -3.11371   0.00000   0.00393   0.00019   0.00406  -3.10965
   D80       -1.07872   0.00001   0.00392   0.00036   0.00418  -1.07454
   D81        1.77803   0.00003  -0.00491  -0.00097  -0.00555   1.77248
   D82       -1.27368   0.00002  -0.00408   0.00021  -0.00399  -1.27767
   D83       -0.33349   0.00004  -0.00374  -0.00115  -0.00444  -0.33793
   D84        2.89798   0.00003  -0.00291   0.00004  -0.00288   2.89510
   D85       -2.36334   0.00001  -0.00445  -0.00090  -0.00502  -2.36835
   D86        0.86813   0.00001  -0.00362   0.00029  -0.00345   0.86468
   D87       -3.05066   0.00001   0.00137   0.00165   0.00240  -3.04826
   D88        0.15370   0.00002   0.00436   0.00015   0.00446   0.15816
   D89        0.01270   0.00003   0.00071   0.00065   0.00113   0.01383
   D90       -3.06612   0.00005   0.00370  -0.00085   0.00319  -3.06292
   D91        3.06723  -0.00003  -0.00113  -0.00048  -0.00145   3.06578
   D92       -0.10118   0.00000   0.00119  -0.00121   0.00044  -0.10074
   D93       -0.00529   0.00000  -0.00041   0.00049  -0.00013  -0.00542
   D94        3.10949   0.00002   0.00191  -0.00024   0.00176   3.11125
   D95       -0.01564  -0.00004  -0.00076  -0.00157  -0.00174  -0.01737
   D96        3.03083   0.00009  -0.00013   0.00192   0.00099   3.03182
   D97        3.06881  -0.00007  -0.00350  -0.00023  -0.00363   3.06517
   D98       -0.16791   0.00006  -0.00287   0.00326  -0.00091  -0.16882
   D99       -0.00440  -0.00002  -0.00005  -0.00151  -0.00096  -0.00536
   D100       3.10608   0.00004   0.00294  -0.00052   0.00266   3.10874
   D101      -3.11905  -0.00005  -0.00237  -0.00078  -0.00287  -3.12192
   D102      -0.00857   0.00001   0.00062   0.00021   0.00075  -0.00782
   D103       0.01212   0.00004   0.00049   0.00188   0.00164   0.01375
   D104      -3.02361  -0.00013  -0.00024  -0.00196  -0.00134  -3.02495
   D105      -3.09758  -0.00003  -0.00259   0.00087  -0.00208  -3.09966
   D106       0.14988  -0.00019  -0.00332  -0.00297  -0.00505   0.14483
   D107      -1.18850  -0.00003   0.00683  -0.00061   0.00649  -1.18201
   D108      -3.04841  -0.00013   0.00449  -0.00086   0.00399  -3.04442
   D109       0.81231  -0.00004   0.00581  -0.00125   0.00509   0.81740
   D110       1.83314   0.00015   0.00767   0.00375   0.00991   1.84304
   D111      -0.02678   0.00005   0.00533   0.00350   0.00741  -0.01937
   D112      -2.44924   0.00014   0.00665   0.00312   0.00851  -2.44073
   D113      -1.05908  -0.00002   0.00123   0.00015   0.00134  -1.05774
   D114       3.09678  -0.00002   0.00153   0.00001   0.00155   3.09832
   D115       1.06765   0.00001   0.00144   0.00062   0.00183   1.06948
   D116       1.05969   0.00001   0.00236  -0.00002   0.00235   1.06204
   D117      -1.06765   0.00001   0.00267  -0.00017   0.00256  -1.06509
   D118      -3.09678   0.00004   0.00257   0.00045   0.00284  -3.09394
   D119       3.14149   0.00000   0.00202   0.00011   0.00209  -3.13961
   D120       1.01416   0.00000   0.00233  -0.00003   0.00229   1.01645
   D121      -1.01497   0.00003   0.00224   0.00058   0.00258  -1.01240
   D122       0.02809  -0.00002   0.01077  -0.00021   0.01062   0.03871
   D123      -3.11676  -0.00002   0.01165   0.00120   0.01235  -3.10442
   D124       2.15229  -0.00002   0.01017   0.00000   0.01017   2.16246
   D125      -0.99256  -0.00001   0.01106   0.00141   0.01190  -0.98066
   D126      -2.09546  -0.00003   0.01120  -0.00057   0.01085  -2.08461
   D127       1.04287  -0.00002   0.01208   0.00084   0.01258   1.05545
   D128       3.13892   0.00004   0.00204   0.00050   0.00234   3.14126
   D129       0.00668   0.00001   0.00109   0.00028   0.00127   0.00795
   D130       0.00010   0.00003   0.00130  -0.00070   0.00087   0.00097
   D131      -3.13214   0.00001   0.00034  -0.00092  -0.00020  -3.13234
   D132      -3.13951  -0.00001  -0.00171   0.00027  -0.00152  -3.14103
   D133       0.00717  -0.00005  -0.00232  -0.00114  -0.00299   0.00418
   D134      -0.00046   0.00000  -0.00101   0.00137  -0.00017  -0.00063
   D135      -3.13697  -0.00005  -0.00162  -0.00004  -0.00164  -3.13861
   D136       0.00030  -0.00005  -0.00112  -0.00023  -0.00126  -0.00095
   D137       3.09224  -0.00002  -0.00139  -0.00036  -0.00157   3.09067
   D138       3.13325  -0.00003  -0.00025  -0.00003  -0.00027   3.13298
   D139      -0.05799   0.00000  -0.00052  -0.00015  -0.00059  -0.05858
   D140       0.00068  -0.00003   0.00035  -0.00159  -0.00062   0.00006
   D141       3.14143   0.00000   0.00193  -0.00026   0.00176  -3.13999
   D142       3.13720   0.00001   0.00095  -0.00019   0.00085   3.13805
   D143      -0.00523   0.00005   0.00254   0.00115   0.00323  -0.00200
   D144      -0.00060   0.00005   0.00046   0.00111   0.00113   0.00053
   D145      -3.07960   0.00001   0.00073   0.00135   0.00153  -3.07808
   D146      -3.14133   0.00002  -0.00116  -0.00025  -0.00131   3.14055
   D147       0.06285  -0.00002  -0.00089  -0.00001  -0.00091   0.06194
   D148      -0.98806  -0.00008  -0.00082  -0.00141  -0.00168  -0.98974
   D149       0.95436  -0.00006  -0.00048  -0.00201  -0.00173   0.95263
   D150       3.09759  -0.00008   0.00025  -0.00080  -0.00026   3.09733
   D151       2.08560  -0.00003  -0.00110  -0.00165  -0.00209   2.08351
   D152      -2.25516  -0.00001  -0.00076  -0.00226  -0.00214  -2.25730
   D153      -0.11194  -0.00003  -0.00002  -0.00104  -0.00067  -0.11260
   D154      -1.42168  -0.00019  -0.02249  -0.01237  -0.02993  -1.45161
   D155       1.26001   0.00004  -0.00918  -0.00180  -0.01014   1.24987
   D156       2.84866  -0.00015  -0.02144  -0.01133  -0.02822   2.82045
   D157      -0.75284   0.00008  -0.00813  -0.00077  -0.00842  -0.76126
   D158       0.74341  -0.00017  -0.02286  -0.01286  -0.03058   0.71283
   D159      -2.85809   0.00006  -0.00955  -0.00229  -0.01078  -2.86887
   D160       2.07604   0.00020   0.01203   0.00933   0.01744   2.09348
   D161      -0.61669  -0.00002   0.00053  -0.00034  -0.00016  -0.61685
   D162       0.10001  -0.00012   0.05498   0.02597   0.07049   0.17049
   D163       2.85834   0.00001   0.06604   0.03461   0.08686   2.94520
         Item               Value     Threshold  Converged?
 Maximum Force            0.000418     0.000450     YES
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.061240     0.001800     NO 
 RMS     Displacement     0.010387     0.001200     NO 
 Predicted change in Energy=-1.750308D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.120322   -2.742474    3.007170
      2          6           0       -2.479697   -3.564273    1.855268
      3          6           0       -1.233091   -2.915465    1.328302
      4          6           0       -1.006323   -2.177348    0.179084
      5          7           0       -0.025458   -2.861191    2.043540
      6          6           0        0.873477   -2.105677    1.338754
      7          7           0        0.304425   -1.665511    0.203459
      8          6           0       -4.591850    0.113523    0.962484
      9          6           0       -4.957879    0.966586   -0.272514
     10          6           0       -4.936787    0.165795   -1.603477
     11          6           0       -3.579011   -0.458212   -1.876809
     12          8           0       -2.600276    0.441343   -2.136378
     13          8           0       -3.364651   -1.697320   -1.823505
     14          6           0       -1.744034    4.108372    2.665700
     15          6           0       -1.681156    4.252573    1.121060
     16          6           0       -0.644256    3.353349    0.512958
     17          6           0       -0.743583    2.139663   -0.145663
     18          7           0        0.734720    3.597137    0.621807
     19          6           0        1.416192    2.555488    0.051310
     20          7           0        0.544954    1.646067   -0.415567
     21          6           0        5.506707    0.140444    2.382240
     22          6           0        6.053395   -0.187151    0.973975
     23          6           0        4.951269   -0.307734   -0.043003
     24          6           0        3.584891   -0.135083    0.081866
     25          7           0        5.143560   -0.640103   -1.393581
     26          6           0        3.926392   -0.659567   -2.028361
     27          7           0        2.955445   -0.356172   -1.155694
     28         30           0        0.865239   -0.249744   -1.225257
     29          1           0       -4.042838   -3.226570    3.348638
     30          1           0       -3.369136   -1.731443    2.672365
     31          1           0       -2.447499   -2.662821    3.871908
     32          1           0       -3.190617   -3.648106    1.026732
     33          1           0       -2.270580   -4.587031    2.199510
     34          1           0       -1.686311   -2.009041   -0.646115
     35          1           0        0.151650   -3.315702    2.930625
     36          1           0        1.886830   -1.925860    1.656729
     37          1           0       -3.559634   -0.253821    0.895161
     38          1           0       -5.253419   -0.758646    1.044862
     39          1           0       -4.687236    0.700207    1.885927
     40          1           0       -5.965115    1.385633   -0.144509
     41          1           0       -4.268134    1.817703   -0.360167
     42          1           0       -5.675314   -0.641919   -1.569817
     43          1           0       -5.187423    0.838405   -2.433060
     44          1           0       -1.974706    3.075227    2.950653
     45          1           0       -2.524265    4.759252    3.076952
     46          1           0       -0.793034    4.388001    3.137956
     47          1           0       -2.655078    3.996872    0.690035
     48          1           0       -1.486257    5.300569    0.852951
     49          1           0       -1.627936    1.622108   -0.487106
     50          1           0        1.153219    4.421425    1.034540
     51          1           0        2.489562    2.505359   -0.026082
     52          1           0        4.965227    1.094397    2.389113
     53          1           0        4.834113   -0.647937    2.741790
     54          1           0        6.333377    0.222982    3.095676
     55          1           0        6.626534   -1.124772    1.013536
     56          1           0        6.759991    0.597052    0.665372
     57          1           0        3.025646    0.135199    0.961732
     58          1           0        6.035973   -0.837642   -1.830995
     59          1           0        3.791591   -0.888579   -3.073480
     60          8           0       -0.354648   -0.418917   -2.691567
     61          1           0       -0.329479   -1.043845   -3.435828
     62          1           0       -1.629793    0.036364   -2.436107
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728252      0.0966573      0.0852338
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3032.9449726933 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75886.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000795    0.000294    0.000341 Ang=   0.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46750283     A.U. after   10 cycles
            NFock= 10  Conv=0.45D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75886.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000038834    0.000053026   -0.000085895
      3        6           0.000147100   -0.000021216    0.000153074
      4        6          -0.000014786   -0.000056064    0.000044985
      5        7          -0.000227793    0.000088006    0.000029717
      6        6           0.000202564    0.000094184   -0.000102047
      7        7          -0.000326482   -0.000117005   -0.000021427
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000066517   -0.000021758    0.000129255
     10        6          -0.000012561    0.000030301   -0.000103253
     11        6          -0.000076983    0.000009694    0.000053643
     12        8          -0.000125675    0.000598454    0.000135133
     13        8           0.000128648   -0.000273276   -0.000038162
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000087945   -0.000072299   -0.000050280
     16        6           0.000351051    0.000296221    0.000120206
     17        6          -0.000074569   -0.000126538   -0.000183433
     18        7          -0.000241375   -0.000028407   -0.000072798
     19        6          -0.000049880    0.000048783   -0.000187411
     20        7           0.000038556   -0.000222225    0.000472791
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000113333    0.000039328    0.000083595
     23        6           0.000221530   -0.000048873   -0.000327209
     24        6          -0.000203704    0.000063204    0.000085135
     25        7          -0.000030958   -0.000014985    0.000274635
     26        6           0.000032510   -0.000072214    0.000035307
     27        7          -0.000136414   -0.000036567   -0.000176676
     28       30           0.000488236    0.000313325   -0.000229244
     29        1          -0.000013429   -0.000002145   -0.000004305
     30        1           0.000000376   -0.000012254    0.000014433
     31        1           0.000004619   -0.000020008   -0.000014503
     32        1           0.000024867   -0.000027726    0.000010776
     33        1           0.000005775   -0.000022045    0.000037759
     34        1           0.000010593    0.000023421    0.000018955
     35        1           0.000034819   -0.000049674   -0.000034201
     36        1          -0.000013693   -0.000001694    0.000029832
     37        1           0.000041982   -0.000043054    0.000035694
     38        1           0.000001869    0.000009571   -0.000010984
     39        1           0.000012500    0.000033058   -0.000005276
     40        1          -0.000034468   -0.000028445    0.000015776
     41        1          -0.000001607   -0.000015490   -0.000041606
     42        1          -0.000033588    0.000013192    0.000016553
     43        1           0.000019427   -0.000005714    0.000027922
     44        1          -0.000015855   -0.000009696    0.000002704
     45        1          -0.000005473    0.000008762    0.000014833
     46        1          -0.000015603    0.000007292    0.000019911
     47        1           0.000024212   -0.000034231   -0.000024668
     48        1          -0.000022882   -0.000023320    0.000026209
     49        1          -0.000034033    0.000036572    0.000080277
     50        1           0.000041641   -0.000006725   -0.000016016
     51        1           0.000013987   -0.000026614    0.000095000
     52        1          -0.000022489   -0.000001118    0.000005304
     53        1          -0.000024212    0.000002669    0.000009570
     54        1          -0.000010507   -0.000000567   -0.000018998
     55        1          -0.000002586   -0.000023871    0.000010692
     56        1           0.000029452   -0.000032906   -0.000016643
     57        1           0.000031786    0.000024758    0.000002215
     58        1          -0.000010571    0.000044131   -0.000053889
     59        1           0.000022477    0.000023288   -0.000001307
     60        8          -0.000463034   -0.000382475    0.000213539
     61        1           0.000277206    0.000130644   -0.000168384
     62        1           0.000151411   -0.000188614   -0.000212089
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000598454 RMS     0.000126127

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000321702 RMS     0.000060850
 Search for a local minimum.
 Step number  33 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33
 DE= -2.43D-05 DEPred=-1.75D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 2.8275D+00 5.0372D-01
 Trust test= 1.39D+00 RLast= 1.68D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00028   0.00090   0.00184   0.00201   0.00230
     Eigenvalues ---    0.00243   0.00250   0.00365   0.00467   0.00586
     Eigenvalues ---    0.00777   0.00898   0.01032   0.01221   0.01374
     Eigenvalues ---    0.01431   0.01461   0.01642   0.01800   0.01830
     Eigenvalues ---    0.01872   0.01894   0.01904   0.01987   0.02006
     Eigenvalues ---    0.02118   0.02171   0.02258   0.02282   0.02376
     Eigenvalues ---    0.02592   0.02719   0.03053   0.03142   0.03426
     Eigenvalues ---    0.03817   0.03919   0.04082   0.04157   0.04183
     Eigenvalues ---    0.04399   0.04620   0.04800   0.04838   0.05148
     Eigenvalues ---    0.05340   0.05350   0.05368   0.05386   0.05416
     Eigenvalues ---    0.05450   0.05466   0.05503   0.05518   0.05535
     Eigenvalues ---    0.05550   0.05964   0.07457   0.08446   0.09076
     Eigenvalues ---    0.09254   0.09294   0.09378   0.09605   0.10912
     Eigenvalues ---    0.11198   0.11416   0.12306   0.12515   0.12710
     Eigenvalues ---    0.12848   0.13040   0.13178   0.14261   0.15200
     Eigenvalues ---    0.15247   0.15684   0.15868   0.15965   0.15985
     Eigenvalues ---    0.15986   0.15993   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16005   0.16009   0.16014
     Eigenvalues ---    0.16031   0.16037   0.16050   0.16061   0.16138
     Eigenvalues ---    0.16200   0.16392   0.17055   0.17408   0.20221
     Eigenvalues ---    0.21444   0.21900   0.22241   0.22396   0.22803
     Eigenvalues ---    0.22844   0.23050   0.23155   0.23497   0.23632
     Eigenvalues ---    0.24090   0.24280   0.24780   0.25171   0.25964
     Eigenvalues ---    0.26475   0.27037   0.27537   0.27834   0.28053
     Eigenvalues ---    0.29575   0.30861   0.31873   0.32022   0.32713
     Eigenvalues ---    0.33794   0.33856   0.33916   0.33935   0.33944
     Eigenvalues ---    0.33986   0.34005   0.34023   0.34059   0.34115
     Eigenvalues ---    0.34133   0.34175   0.34224   0.34242   0.34277
     Eigenvalues ---    0.34292   0.34314   0.34357   0.34372   0.34401
     Eigenvalues ---    0.34435   0.35088   0.35646   0.36134   0.36213
     Eigenvalues ---    0.36359   0.36416   0.36475   0.39190   0.39837
     Eigenvalues ---    0.40118   0.42866   0.42983   0.43221   0.45126
     Eigenvalues ---    0.45459   0.45508   0.45548   0.45590   0.45647
     Eigenvalues ---    0.46432   0.49869   0.50042   0.50287   0.54177
     Eigenvalues ---    0.54504   0.55385   0.57814   0.709131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-3.31278553D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25621   -0.00296   -0.40793   -0.14045    0.29513
 Iteration  1 RMS(Cart)=  0.00657577 RMS(Int)=  0.00005324
 Iteration  2 RMS(Cart)=  0.00002575 RMS(Int)=  0.00005027
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00005027
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00000   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00002   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00010   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652  -0.00003   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00006   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501  -0.00006   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00002   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00004   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00010   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00002   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00001   0.00000   0.00000   0.00000   4.33660
    R1        2.93525  -0.00002   0.00040  -0.00016   0.00024   2.93549
    R2        2.07180   0.00001   0.00009  -0.00006   0.00000   2.07180
    R3        2.06680  -0.00002  -0.00001   0.00002   0.00004   2.06684
    R4        2.07595  -0.00001  -0.00010   0.00006  -0.00005   2.07590
    R5        2.83627   0.00001  -0.00004   0.00000  -0.00001   2.83626
    R6        2.06915  -0.00002  -0.00008  -0.00002  -0.00010   2.06905
    R7        2.07721   0.00003  -0.00010   0.00010  -0.00001   2.07720
    R8        2.61640   0.00002   0.00013   0.00000   0.00017   2.61656
    R9        2.65430  -0.00011  -0.00029  -0.00007  -0.00036   2.65394
   R10        2.65951  -0.00001   0.00010  -0.00005   0.00008   2.65959
   R11        2.04550  -0.00002   0.00006  -0.00007  -0.00001   2.04550
   R12        2.58803   0.00010  -0.00011   0.00014   0.00002   2.58806
   R13        1.91308   0.00000  -0.00002   0.00001  -0.00001   1.91306
   R14        2.53988   0.00000  -0.00006   0.00003  -0.00002   2.53986
   R15        2.03558   0.00000   0.00002  -0.00001   0.00001   2.03560
   R16        3.94592   0.00014  -0.00072   0.00079   0.00010   3.94603
   R17        2.91956  -0.00006   0.00008  -0.00025  -0.00024   2.91932
   R18        2.07435   0.00005   0.00011  -0.00002   0.00011   2.07446
   R19        2.07452  -0.00001  -0.00003   0.00000   0.00000   2.07452
   R20        2.07530   0.00001  -0.00008   0.00008  -0.00001   2.07528
   R21        2.93558   0.00004   0.00084  -0.00016   0.00070   2.93627
   R22        2.07570   0.00002  -0.00010   0.00008  -0.00002   2.07568
   R23        2.07683  -0.00001  -0.00015   0.00004  -0.00011   2.07672
   R24        2.87067   0.00004  -0.00032   0.00016  -0.00014   2.87054
   R25        2.06919   0.00001  -0.00013   0.00008  -0.00005   2.06914
   R26        2.07305  -0.00003  -0.00011  -0.00003  -0.00014   2.07291
   R27        2.55951   0.00024   0.00006   0.00044   0.00039   2.55991
   R28        2.37849   0.00030  -0.00013   0.00009  -0.00013   2.37835
   R29        2.06636   0.00031  -0.00027   0.00091   0.00067   2.06703
   R30        6.61104  -0.00006  -0.00126   0.02354   0.02234   6.63338
   R31        2.93405  -0.00001   0.00002   0.00003   0.00003   2.93408
   R32        2.07164   0.00001  -0.00001   0.00003   0.00000   2.07164
   R33        2.07141   0.00001  -0.00001   0.00004   0.00005   2.07147
   R34        2.07493   0.00000   0.00001  -0.00002   0.00000   2.07494
   R35        2.83683  -0.00004  -0.00010   0.00000  -0.00012   2.83670
   R36        2.06982   0.00000   0.00003  -0.00002   0.00001   2.06983
   R37        2.07712  -0.00003  -0.00013   0.00000  -0.00013   2.07699
   R38        2.61622   0.00011   0.00011   0.00015   0.00023   2.61645
   R39        2.65428  -0.00021  -0.00028  -0.00026  -0.00053   2.65375
   R40        2.65694   0.00000  -0.00048   0.00008  -0.00043   2.65651
   R41        2.04101  -0.00002   0.00000  -0.00003  -0.00003   2.04098
   R42        2.58755   0.00002   0.00018   0.00007   0.00025   2.58780
   R43        1.91315   0.00000   0.00000   0.00002   0.00002   1.91316
   R44        2.53820  -0.00002   0.00010  -0.00005   0.00004   2.53825
   R45        2.03585   0.00001   0.00001   0.00000   0.00002   2.03587
   R46        3.94237   0.00000  -0.00078   0.00005  -0.00076   3.94160
   R47        2.92108  -0.00001   0.00049  -0.00029   0.00019   2.92127
   R48        2.07291   0.00001  -0.00012   0.00009  -0.00003   2.07288
   R49        2.07285   0.00002  -0.00011   0.00008  -0.00001   2.07284
   R50        2.06939  -0.00002   0.00005  -0.00006  -0.00002   2.06937
   R51        2.84306   0.00003  -0.00007   0.00002  -0.00003   2.84303
   R52        2.07800   0.00002  -0.00008   0.00008  -0.00001   2.07799
   R53        2.07826   0.00000  -0.00004   0.00002  -0.00003   2.07823
   R54        2.61329   0.00015   0.00017   0.00019   0.00038   2.61366
   R55        2.65337  -0.00020  -0.00028  -0.00032  -0.00061   2.65276
   R56        2.65682   0.00003  -0.00078   0.00027  -0.00050   2.65632
   R57        2.03527  -0.00001   0.00000  -0.00003  -0.00002   2.03525
   R58        2.59438   0.00001   0.00032  -0.00009   0.00022   2.59460
   R59        1.91484   0.00001   0.00000   0.00002   0.00002   1.91485
   R60        2.53275   0.00001   0.00001   0.00003   0.00004   2.53279
   R61        2.03783  -0.00001  -0.00004   0.00000  -0.00004   2.03779
   R62        3.95722  -0.00011  -0.00129  -0.00053  -0.00180   3.95542
   R63        3.61862   0.00011   0.00021   0.00040   0.00062   3.61924
   R64        1.83711   0.00006   0.00006  -0.00025  -0.00020   1.83692
   R65        2.60380   0.00005  -0.00101  -0.00049  -0.00147   2.60234
    A1        1.92240   0.00000  -0.00005  -0.00003  -0.00007   1.92233
    A2        1.93467   0.00002  -0.00005   0.00016   0.00009   1.93476
    A3        1.94929  -0.00003  -0.00020   0.00001  -0.00019   1.94910
    A4        1.88819  -0.00001  -0.00004   0.00001  -0.00003   1.88816
    A5        1.87780   0.00001  -0.00003  -0.00003  -0.00004   1.87776
    A6        1.88944   0.00001   0.00038  -0.00013   0.00024   1.88967
    A7        1.95436   0.00006  -0.00058   0.00030  -0.00021   1.95415
    A8        1.91122   0.00000   0.00001   0.00019   0.00020   1.91141
    A9        1.91611  -0.00004  -0.00036  -0.00007  -0.00047   1.91565
   A10        1.88251  -0.00002  -0.00011  -0.00022  -0.00035   1.88217
   A11        1.93281  -0.00001   0.00076  -0.00013   0.00061   1.93342
   A12        1.86425   0.00001   0.00032  -0.00009   0.00024   1.86449
   A13        2.28885  -0.00009  -0.00095   0.00013  -0.00078   2.28807
   A14        2.15559   0.00009   0.00072  -0.00008   0.00061   2.15620
   A15        1.83511   0.00000   0.00010   0.00002   0.00011   1.83522
   A16        1.90928   0.00001  -0.00012   0.00001  -0.00010   1.90918
   A17        2.23038   0.00001  -0.00010   0.00003  -0.00008   2.23030
   A18        2.14330  -0.00002   0.00025  -0.00004   0.00021   2.14351
   A19        1.90033   0.00002  -0.00002   0.00000  -0.00001   1.90033
   A20        2.18863   0.00000   0.00012   0.00005   0.00017   2.18880
   A21        2.19418  -0.00002  -0.00012  -0.00006  -0.00018   2.19399
   A22        1.91501  -0.00003   0.00012  -0.00007   0.00008   1.91508
   A23        2.16237  -0.00001  -0.00008  -0.00010  -0.00019   2.16218
   A24        2.20554   0.00004  -0.00006   0.00018   0.00012   2.20566
   A25        1.86487  -0.00001  -0.00008   0.00003  -0.00007   1.86480
   A26        2.07702   0.00025   0.00071   0.00086   0.00164   2.07866
   A27        2.32717  -0.00024  -0.00058  -0.00104  -0.00166   2.32550
   A28        1.93750   0.00008  -0.00012   0.00026   0.00015   1.93765
   A29        1.93466  -0.00002  -0.00004   0.00007   0.00004   1.93470
   A30        1.93544  -0.00005   0.00018  -0.00028  -0.00008   1.93536
   A31        1.88117  -0.00002   0.00018  -0.00016  -0.00001   1.88117
   A32        1.88812  -0.00002  -0.00005   0.00000  -0.00006   1.88806
   A33        1.88492   0.00003  -0.00015   0.00010  -0.00005   1.88487
   A34        1.97908   0.00008  -0.00011   0.00017   0.00013   1.97921
   A35        1.91213  -0.00006   0.00017  -0.00019  -0.00004   1.91209
   A36        1.92056   0.00002   0.00021   0.00010   0.00028   1.92084
   A37        1.88489  -0.00001  -0.00010  -0.00005  -0.00018   1.88472
   A38        1.89902  -0.00006  -0.00052  -0.00008  -0.00062   1.89840
   A39        1.86435   0.00003   0.00039   0.00004   0.00044   1.86479
   A40        1.95849   0.00001  -0.00088   0.00024  -0.00057   1.95792
   A41        1.92278  -0.00004  -0.00017  -0.00005  -0.00021   1.92257
   A42        1.90578   0.00001  -0.00040   0.00007  -0.00039   1.90539
   A43        1.88112   0.00004   0.00089  -0.00009   0.00077   1.88189
   A44        1.89653  -0.00002   0.00017  -0.00006   0.00009   1.89662
   A45        1.89804   0.00001   0.00045  -0.00011   0.00034   1.89838
   A46        1.99056  -0.00007  -0.00029  -0.00013  -0.00048   1.99008
   A47        2.15197   0.00001   0.00082  -0.00019   0.00070   2.15267
   A48        2.13992   0.00006  -0.00053   0.00032  -0.00022   2.13970
   A49        2.03520  -0.00032  -0.00093   0.00011  -0.00056   2.03464
   A50        1.51512   0.00011   0.00026  -0.00346  -0.00313   1.51199
   A51        1.93333  -0.00001  -0.00011  -0.00003  -0.00012   1.93321
   A52        1.92509   0.00000  -0.00004   0.00002  -0.00003   1.92506
   A53        1.94890   0.00003   0.00015   0.00000   0.00015   1.94905
   A54        1.88842  -0.00001   0.00001  -0.00002  -0.00001   1.88840
   A55        1.88647   0.00000   0.00011   0.00002   0.00013   1.88660
   A56        1.87959  -0.00002  -0.00013   0.00002  -0.00013   1.87947
   A57        1.95556   0.00002  -0.00010   0.00016   0.00001   1.95556
   A58        1.91113   0.00003  -0.00032   0.00014  -0.00018   1.91095
   A59        1.91601  -0.00004   0.00011  -0.00015   0.00000   1.91600
   A60        1.89118  -0.00005  -0.00043  -0.00025  -0.00067   1.89051
   A61        1.92820   0.00002   0.00055   0.00005   0.00061   1.92881
   A62        1.85903   0.00001   0.00019   0.00004   0.00023   1.85926
   A63        2.30269  -0.00024  -0.00153  -0.00045  -0.00202   2.30068
   A64        2.14453   0.00021   0.00146   0.00041   0.00189   2.14642
   A65        1.83326   0.00003   0.00003   0.00003   0.00007   1.83333
   A66        1.91064  -0.00003   0.00004  -0.00005  -0.00002   1.91062
   A67        2.25136  -0.00007  -0.00055   0.00000  -0.00055   2.25080
   A68        2.11939   0.00010   0.00044   0.00008   0.00052   2.11991
   A69        1.90106   0.00001  -0.00003   0.00003   0.00000   1.90105
   A70        2.18799   0.00004   0.00021   0.00012   0.00034   2.18833
   A71        2.19384  -0.00005  -0.00014  -0.00016  -0.00030   2.19354
   A72        1.91460   0.00004  -0.00012   0.00003  -0.00010   1.91450
   A73        2.16662  -0.00005   0.00007  -0.00016  -0.00008   2.16654
   A74        2.20160   0.00001   0.00008   0.00012   0.00021   2.20181
   A75        1.86506  -0.00005   0.00009  -0.00005   0.00006   1.86512
   A76        2.13439   0.00003  -0.00031  -0.00032  -0.00068   2.13371
   A77        2.27918   0.00003   0.00045   0.00062   0.00114   2.28032
   A78        1.94399   0.00001   0.00004  -0.00001   0.00003   1.94402
   A79        1.94246   0.00002  -0.00009   0.00003  -0.00006   1.94240
   A80        1.92041  -0.00001  -0.00020  -0.00004  -0.00023   1.92018
   A81        1.89686  -0.00002   0.00038  -0.00019   0.00018   1.89703
   A82        1.87865   0.00000  -0.00017   0.00009  -0.00006   1.87858
   A83        1.87917   0.00000   0.00004   0.00013   0.00016   1.87933
   A84        1.95383   0.00010  -0.00027   0.00024   0.00001   1.95384
   A85        1.90950  -0.00002  -0.00020   0.00000  -0.00019   1.90931
   A86        1.90896  -0.00003  -0.00006  -0.00001  -0.00009   1.90887
   A87        1.91537  -0.00004   0.00006  -0.00012  -0.00008   1.91530
   A88        1.91573  -0.00003   0.00058  -0.00008   0.00049   1.91622
   A89        1.85795   0.00000  -0.00010  -0.00005  -0.00015   1.85781
   A90        2.28203  -0.00005  -0.00127   0.00006  -0.00118   2.28085
   A91        2.17590   0.00004   0.00133  -0.00013   0.00118   2.17708
   A92        1.82525   0.00001  -0.00006   0.00007   0.00001   1.82526
   A93        1.92117  -0.00004   0.00008  -0.00011  -0.00003   1.92113
   A94        2.23718  -0.00001  -0.00034  -0.00006  -0.00039   2.23679
   A95        2.12480   0.00005   0.00026   0.00017   0.00043   2.12523
   A96        1.90359   0.00004   0.00001   0.00007   0.00008   1.90367
   A97        2.19196   0.00002   0.00007   0.00017   0.00024   2.19220
   A98        2.18763  -0.00006  -0.00008  -0.00024  -0.00032   2.18732
   A99        1.91560   0.00002  -0.00026   0.00010  -0.00016   1.91544
   A100       2.16753  -0.00003  -0.00013  -0.00011  -0.00024   2.16729
   A101       2.20006   0.00001   0.00039   0.00001   0.00040   2.20045
   A102       1.85917  -0.00004   0.00023  -0.00013   0.00010   1.85927
   A103       2.05797  -0.00009  -0.00011  -0.00061  -0.00067   2.05730
   A104       2.36453   0.00013  -0.00029   0.00068   0.00036   2.36489
   A105       1.88530  -0.00011  -0.00123  -0.00175  -0.00297   1.88234
   A106       1.78328   0.00005   0.00033  -0.00004   0.00026   1.78355
   A107       1.86809  -0.00002  -0.00052   0.00015  -0.00035   1.86774
   A108       1.75843   0.00002   0.00159   0.00087   0.00249   1.76092
   A109       1.85425   0.00005   0.00015   0.00064   0.00078   1.85503
   A110       2.28740  -0.00003  -0.00055  -0.00035  -0.00092   2.28648
   A111       2.24789  -0.00006   0.00053   0.00161   0.00216   2.25004
   A112       2.00247  -0.00002  -0.00103  -0.00089  -0.00169   2.00079
   A113       1.95876   0.00014   0.00143   0.00307   0.00440   1.96316
   A114       1.31272  -0.00010  -0.00112  -0.00880  -0.00991   1.30282
   A115       3.03713  -0.00016  -0.00034   0.00006   0.00000   3.03713
    D1        3.11216   0.00000   0.00015  -0.00164  -0.00150   3.11066
    D2        1.02490  -0.00001   0.00065  -0.00168  -0.00106   1.02384
    D3       -1.01662   0.00001   0.00046  -0.00164  -0.00120  -1.01782
    D4        1.02303   0.00000   0.00026  -0.00173  -0.00147   1.02156
    D5       -1.06422  -0.00001   0.00076  -0.00177  -0.00103  -1.06526
    D6       -3.10575   0.00000   0.00057  -0.00174  -0.00117  -3.10692
    D7       -1.08551  -0.00001  -0.00005  -0.00169  -0.00171  -1.08722
    D8        3.11042  -0.00002   0.00044  -0.00173  -0.00127   3.10915
    D9        1.06890   0.00000   0.00025  -0.00169  -0.00141   1.06749
   D10       -1.79437  -0.00001  -0.00263  -0.00411  -0.00677  -1.80114
   D11        1.24149   0.00001  -0.00451  -0.00311  -0.00764   1.23385
   D12        0.30965   0.00002  -0.00304  -0.00384  -0.00688   0.30277
   D13       -2.93768   0.00003  -0.00492  -0.00284  -0.00776  -2.94544
   D14        2.34385   0.00000  -0.00230  -0.00414  -0.00646   2.33739
   D15       -0.90348   0.00002  -0.00418  -0.00314  -0.00733  -0.91082
   D16        3.03382   0.00006  -0.00164   0.00108  -0.00051   3.03331
   D17       -0.13062   0.00004   0.00014   0.00105   0.00119  -0.12942
   D18       -0.01647   0.00004  -0.00005   0.00023   0.00021  -0.01627
   D19        3.10227   0.00002   0.00173   0.00020   0.00191   3.10418
   D20       -3.05058  -0.00005   0.00172  -0.00103   0.00066  -3.04992
   D21        0.10132   0.00001   0.00286  -0.00037   0.00248   0.10379
   D22        0.00858  -0.00005   0.00018  -0.00025  -0.00008   0.00850
   D23       -3.12271   0.00002   0.00133   0.00041   0.00174  -3.12097
   D24        0.01854  -0.00002  -0.00011  -0.00013  -0.00026   0.01828
   D25       -2.96670   0.00001  -0.00030   0.00078   0.00044  -2.96626
   D26       -3.10157   0.00000  -0.00177  -0.00010  -0.00186  -3.10344
   D27        0.19637   0.00003  -0.00196   0.00081  -0.00116   0.19521
   D28        0.00281   0.00003  -0.00026   0.00018  -0.00008   0.00273
   D29       -3.11511   0.00003   0.00003  -0.00047  -0.00042  -3.11554
   D30        3.13406  -0.00003  -0.00140  -0.00049  -0.00190   3.13216
   D31        0.01614  -0.00004  -0.00112  -0.00113  -0.00225   0.01389
   D32       -0.01290   0.00000   0.00022  -0.00003   0.00020  -0.01270
   D33        2.94033   0.00003   0.00064  -0.00086  -0.00017   2.94016
   D34        3.10429   0.00000  -0.00007   0.00063   0.00055   3.10484
   D35       -0.22566   0.00003   0.00035  -0.00019   0.00018  -0.22548
   D36        1.62401   0.00002   0.00451   0.00084   0.00537   1.62938
   D37       -2.81410   0.00003   0.00601   0.00123   0.00728  -2.80682
   D38       -0.36624   0.00002   0.00519   0.00087   0.00607  -0.36017
   D39       -1.31121   0.00001   0.00414   0.00185   0.00598  -1.30524
   D40        0.53386   0.00002   0.00564   0.00224   0.00788   0.54174
   D41        2.98172   0.00001   0.00482   0.00187   0.00667   2.98839
   D42        1.11104   0.00000  -0.00003  -0.00119  -0.00125   1.10980
   D43       -3.06510  -0.00001  -0.00012  -0.00128  -0.00141  -3.06651
   D44       -1.02032   0.00000   0.00057  -0.00128  -0.00074  -1.02106
   D45       -0.97914  -0.00001  -0.00016  -0.00122  -0.00136  -0.98051
   D46        1.12790  -0.00002  -0.00025  -0.00131  -0.00153   1.12637
   D47       -3.11051  -0.00001   0.00045  -0.00131  -0.00086  -3.11136
   D48       -3.07269   0.00000  -0.00007  -0.00121  -0.00127  -3.07396
   D49       -0.96565  -0.00001  -0.00015  -0.00130  -0.00144  -0.96709
   D50        1.07913   0.00000   0.00054  -0.00130  -0.00076   1.07837
   D51       -1.01980  -0.00005  -0.00039   0.00018  -0.00022  -1.02003
   D52        1.07618  -0.00002   0.00004   0.00018   0.00024   1.07641
   D53       -3.12363  -0.00003   0.00023   0.00005   0.00029  -3.12334
   D54        3.14103  -0.00002  -0.00046   0.00034  -0.00013   3.14089
   D55       -1.04618   0.00001  -0.00003   0.00035   0.00033  -1.04585
   D56        1.03720   0.00000   0.00016   0.00022   0.00038   1.03758
   D57        1.12350  -0.00001  -0.00059   0.00037  -0.00023   1.12327
   D58       -3.06371   0.00002  -0.00016   0.00037   0.00023  -3.06348
   D59       -0.98033   0.00001   0.00004   0.00024   0.00028  -0.98005
   D60       -1.17950  -0.00004   0.00337  -0.00079   0.00262  -1.17688
   D61        1.92168  -0.00002   0.00323  -0.00075   0.00254   1.92422
   D62        2.98366  -0.00002   0.00353  -0.00081   0.00272   2.98637
   D63       -0.19835   0.00000   0.00338  -0.00077   0.00264  -0.19572
   D64        0.92967  -0.00003   0.00242  -0.00060   0.00184   0.93151
   D65       -2.25234  -0.00002   0.00228  -0.00056   0.00175  -2.25058
   D66       -3.03922   0.00004   0.00280   0.00051   0.00349  -3.03573
   D67        0.14247   0.00003   0.00291   0.00048   0.00354   0.14602
   D68        2.90978   0.00002  -0.00227  -0.00143  -0.00361   2.90617
   D69       -0.27563   0.00003  -0.00242  -0.00139  -0.00370  -0.27933
   D70       -2.00677  -0.00002  -0.00502  -0.02678  -0.03189  -2.03866
   D71        0.87469  -0.00010   0.00105   0.00734   0.00822   0.88290
   D72       -1.02888   0.00001   0.00243  -0.00134   0.00109  -1.02778
   D73        1.06996  -0.00002   0.00160  -0.00145   0.00014   1.07009
   D74        3.10507  -0.00001   0.00171  -0.00140   0.00031   3.10537
   D75       -3.11916   0.00002   0.00251  -0.00130   0.00120  -3.11796
   D76       -1.02033  -0.00001   0.00168  -0.00142   0.00025  -1.02008
   D77        1.01478   0.00000   0.00180  -0.00137   0.00042   1.01520
   D78        1.07471   0.00002   0.00259  -0.00134   0.00128   1.07599
   D79       -3.10965  -0.00001   0.00177  -0.00145   0.00033  -3.10932
   D80       -1.07454   0.00000   0.00188  -0.00140   0.00050  -1.07404
   D81        1.77248   0.00002  -0.00373  -0.00070  -0.00445   1.76803
   D82       -1.27767   0.00002  -0.00296  -0.00053  -0.00350  -1.28117
   D83       -0.33793   0.00000  -0.00297  -0.00081  -0.00378  -0.34171
   D84        2.89510   0.00000  -0.00220  -0.00064  -0.00284   2.89227
   D85       -2.36835   0.00001  -0.00325  -0.00074  -0.00401  -2.37236
   D86        0.86468   0.00001  -0.00249  -0.00057  -0.00306   0.86161
   D87       -3.04826  -0.00001   0.00069   0.00030   0.00101  -3.04726
   D88        0.15816  -0.00001   0.00201  -0.00017   0.00184   0.16000
   D89        0.01383   0.00000   0.00010   0.00017   0.00028   0.01411
   D90       -3.06292   0.00000   0.00142  -0.00030   0.00111  -3.06181
   D91        3.06578  -0.00002  -0.00113  -0.00017  -0.00132   3.06445
   D92       -0.10074  -0.00001   0.00056  -0.00071  -0.00016  -0.10090
   D93       -0.00542  -0.00001  -0.00045  -0.00001  -0.00046  -0.00588
   D94        3.11125   0.00001   0.00124  -0.00054   0.00070   3.11194
   D95       -0.01737   0.00002   0.00029  -0.00027   0.00001  -0.01736
   D96        3.03182   0.00009   0.00317   0.00234   0.00549   3.03731
   D97        3.06517   0.00000  -0.00095   0.00016  -0.00079   3.06438
   D98       -0.16882   0.00008   0.00193   0.00276   0.00469  -0.16414
   D99       -0.00536   0.00002   0.00066  -0.00016   0.00049  -0.00486
   D100       3.10874   0.00002   0.00195  -0.00038   0.00158   3.11032
   D101      -3.12192   0.00000  -0.00105   0.00037  -0.00069  -3.12260
   D102      -0.00782   0.00001   0.00024   0.00015   0.00040  -0.00742
   D103       0.01375  -0.00002  -0.00058   0.00026  -0.00031   0.01345
   D104      -3.02495  -0.00011  -0.00374  -0.00256  -0.00628  -3.03122
   D105      -3.09966  -0.00002  -0.00190   0.00049  -0.00141  -3.10107
   D106       0.14483  -0.00011  -0.00506  -0.00234  -0.00738   0.13744
   D107      -1.18201  -0.00002   0.00293  -0.00032   0.00261  -1.17940
   D108      -3.04442  -0.00005   0.00230  -0.00010   0.00221  -3.04221
   D109       0.81740  -0.00006   0.00182  -0.00065   0.00119   0.81859
   D110       1.84304   0.00008   0.00654   0.00291   0.00942   1.85246
   D111      -0.01937   0.00005   0.00591   0.00313   0.00903  -0.01034
   D112      -2.44073   0.00003   0.00543   0.00258   0.00801  -2.43273
   D113      -1.05774   0.00000   0.00054  -0.00056   0.00000  -1.05774
   D114       3.09832   0.00000   0.00078  -0.00056   0.00023   3.09855
   D115       1.06948   0.00002   0.00105  -0.00051   0.00056   1.07004
   D116       1.06204  -0.00001   0.00098  -0.00079   0.00020   1.06224
   D117      -1.06509  -0.00001   0.00123  -0.00079   0.00043  -1.06466
   D118      -3.09394   0.00001   0.00150  -0.00073   0.00076  -3.09318
   D119      -3.13961   0.00000   0.00085  -0.00063   0.00021  -3.13940
   D120       1.01645  -0.00001   0.00109  -0.00064   0.00044   1.01689
   D121      -1.01240   0.00001   0.00136  -0.00058   0.00077  -1.01162
   D122       0.03871  -0.00003   0.00130  -0.00048   0.00080   0.03951
   D123      -3.10442  -0.00004   0.00308  -0.00034   0.00272  -3.10170
   D124       2.16246  -0.00001   0.00091  -0.00040   0.00051   2.16298
   D125      -0.98066  -0.00002   0.00269  -0.00026   0.00243  -0.97823
   D126      -2.08461  -0.00005   0.00116  -0.00058   0.00057  -2.08404
   D127       1.05545  -0.00005   0.00293  -0.00043   0.00249   1.05794
   D128       3.14126   0.00000   0.00129   0.00072   0.00199  -3.13994
   D129       0.00795   0.00001   0.00136   0.00009   0.00144   0.00940
   D130       0.00097   0.00000  -0.00022   0.00060   0.00036   0.00133
   D131      -3.13234   0.00001  -0.00015  -0.00004  -0.00018  -3.13252
   D132      -3.14103   0.00001  -0.00149  -0.00022  -0.00170   3.14046
   D133       0.00418  -0.00002  -0.00266  -0.00070  -0.00336   0.00082
   D134      -0.00063   0.00001  -0.00010  -0.00011  -0.00020  -0.00083
   D135      -3.13861  -0.00003  -0.00128  -0.00059  -0.00186  -3.14047
   D136      -0.00095  -0.00002   0.00047  -0.00088  -0.00040  -0.00135
   D137       3.09067   0.00000  -0.00186  -0.00200  -0.00384   3.08683
   D138       3.13298  -0.00002   0.00040  -0.00029   0.00010   3.13308
   D139      -0.05858  -0.00001  -0.00193  -0.00141  -0.00334  -0.06192
   D140       0.00006  -0.00002   0.00041  -0.00045  -0.00005   0.00002
   D141      -3.13999  -0.00002   0.00057  -0.00005   0.00051  -3.13948
   D142       3.13805   0.00002   0.00158   0.00003   0.00161   3.13967
   D143      -0.00200   0.00002   0.00174   0.00043   0.00217   0.00017
   D144       0.00053   0.00002  -0.00053   0.00080   0.00027   0.00080
   D145      -3.07808   0.00002   0.00239   0.00227   0.00465  -3.07342
   D146       3.14055   0.00002  -0.00069   0.00039  -0.00030   3.14025
   D147       0.06194   0.00002   0.00223   0.00186   0.00408   0.06602
   D148      -0.98974  -0.00003  -0.00153  -0.00185  -0.00341  -0.99315
   D149       0.95263  -0.00012  -0.00226  -0.00345  -0.00573   0.94691
   D150       3.09733  -0.00004  -0.00059  -0.00173  -0.00235   3.09498
   D151       2.08351  -0.00002  -0.00470  -0.00343  -0.00814   2.07537
   D152      -2.25730  -0.00012  -0.00542  -0.00503  -0.01046  -2.26776
   D153      -0.11260  -0.00003  -0.00376  -0.00331  -0.00708  -0.11968
   D154      -1.45161  -0.00018  -0.00532  -0.01566  -0.02097  -1.47258
   D155       1.24987   0.00001  -0.00191  -0.00429  -0.00603   1.24384
   D156       2.82045  -0.00007  -0.00374  -0.01403  -0.01777   2.80267
   D157      -0.76126   0.00012  -0.00033  -0.00266  -0.00284  -0.76409
   D158       0.71283  -0.00014  -0.00598  -0.01587  -0.02186   0.69098
   D159      -2.86887   0.00004  -0.00257  -0.00450  -0.00692  -2.87579
   D160       2.09348   0.00002   0.00330   0.00737   0.01041   2.10389
   D161      -0.61685  -0.00014   0.00042  -0.00297  -0.00304  -0.61989
   D162       0.17049  -0.00006   0.00104   0.02908   0.03002   0.20052
   D163       2.94520   0.00005   0.00374   0.03837   0.04220   2.98740
         Item               Value     Threshold  Converged?
 Maximum Force            0.000320     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.038546     0.001800     NO 
 RMS     Displacement     0.006580     0.001200     NO 
 Predicted change in Energy=-7.883729D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.120960   -2.742698    3.007863
      2          6           0       -2.478243   -3.562445    1.855492
      3          6           0       -1.231764   -2.911496    1.330895
      4          6           0       -1.003883   -2.177514    0.179144
      5          7           0       -0.027364   -2.848664    2.050491
      6          6           0        0.871011   -2.092408    1.345766
      7          7           0        0.304613   -1.659961    0.206200
      8          6           0       -4.593980    0.110620    0.960514
      9          6           0       -4.959164    0.960644   -0.276669
     10          6           0       -4.935625    0.157028   -1.606318
     11          6           0       -3.576601   -0.465637   -1.876078
     12          8           0       -2.598279    0.435497   -2.132798
     13          8           0       -3.360384   -1.704341   -1.822556
     14          6           0       -1.749284    4.108807    2.661112
     15          6           0       -1.687080    4.251075    1.116248
     16          6           0       -0.646873    3.354983    0.509335
     17          6           0       -0.743980    2.137747   -0.143297
     18          7           0        0.731279    3.604123    0.612795
     19          6           0        1.414789    2.561823    0.045615
     20          7           0        0.545246    1.647296   -0.414466
     21          6           0        5.504235    0.145615    2.382531
     22          6           0        6.052529   -0.190403    0.976763
     23          6           0        4.952063   -0.310700   -0.042020
     24          6           0        3.586252   -0.130519    0.080603
     25          7           0        5.143785   -0.652558   -1.389974
     26          6           0        3.926979   -0.670379   -2.025748
     27          7           0        2.956844   -0.356850   -1.155728
     28         30           0        0.867734   -0.247397   -1.224855
     29          1           0       -4.044151   -3.227390    3.346646
     30          1           0       -3.369100   -1.730969    2.674600
     31          1           0       -2.449693   -2.665067    3.873957
     32          1           0       -3.187860   -3.645648    1.025844
     33          1           0       -2.268949   -4.585407    2.199008
     34          1           0       -1.682087   -2.014697   -0.648616
     35          1           0        0.148903   -3.299510    2.939604
     36          1           0        1.882169   -1.906487    1.667219
     37          1           0       -3.561707   -0.257036    0.894865
     38          1           0       -5.255703   -0.761262    1.044694
     39          1           0       -4.689905    0.699612    1.882422
     40          1           0       -5.967024    1.378847   -0.150910
     41          1           0       -4.269970    1.811981   -0.365771
     42          1           0       -5.673657   -0.651071   -1.571870
     43          1           0       -5.185555    0.828093   -2.437267
     44          1           0       -1.974919    3.074927    2.947436
     45          1           0       -2.532796    4.756406    3.071383
     46          1           0       -0.799795    4.393911    3.133137
     47          1           0       -2.659849    3.990093    0.685771
     48          1           0       -1.496997    5.299502    0.846651
     49          1           0       -1.627833    1.616387   -0.480164
     50          1           0        1.148415    4.431459    1.020804
     51          1           0        2.488176    2.514494   -0.033422
     52          1           0        4.966808    1.101860    2.384167
     53          1           0        4.827710   -0.638471    2.744072
     54          1           0        6.329917    0.227885    3.097123
     55          1           0        6.621352   -1.130401    1.021744
     56          1           0        6.763515    0.589189    0.666616
     57          1           0        3.027973    0.147988    0.958501
     58          1           0        6.035639   -0.855825   -1.825921
     59          1           0        3.792207   -0.905937   -3.069391
     60          8           0       -0.351763   -0.418838   -2.691655
     61          1           0       -0.319883   -1.034030   -3.443593
     62          1           0       -1.627300    0.031369   -2.433358
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728924      0.0966669      0.0852473
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.2065082619 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75893.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.45D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000745    0.000241   -0.000219 Ang=   0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46751591     A.U. after    9 cycles
            NFock=  9  Conv=0.70D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75893.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000027793    0.000092235    0.000057775
      3        6           0.000000065    0.000054627   -0.000018023
      4        6           0.000055030   -0.000044259    0.000123288
      5        7          -0.000104304    0.000003686    0.000066390
      6        6           0.000231696    0.000064084   -0.000109008
      7        7          -0.000343274   -0.000125580    0.000010953
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000033105   -0.000079918   -0.000073290
     10        6          -0.000009780    0.000070365    0.000179966
     11        6           0.000019208    0.000159197    0.000008083
     12        8          -0.000115252    0.000393259    0.000107386
     13        8           0.000018127   -0.000312507   -0.000052090
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000033154   -0.000028654    0.000004461
     16        6           0.000140431    0.000094465   -0.000003521
     17        6          -0.000102467   -0.000001667   -0.000140638
     18        7          -0.000104644   -0.000052013    0.000042057
     19        6          -0.000081335    0.000065770   -0.000145485
     20        7           0.000156974   -0.000160687    0.000380526
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000037823    0.000046896    0.000065554
     23        6          -0.000044241    0.000000550   -0.000051769
     24        6           0.000017659    0.000036624    0.000157740
     25        7          -0.000009760    0.000005890    0.000081390
     26        6           0.000107721   -0.000079698    0.000101597
     27        7          -0.000118808    0.000000344   -0.000291653
     28       30           0.000260760    0.000177727   -0.000272733
     29        1          -0.000008284   -0.000002775    0.000001147
     30        1           0.000009075   -0.000016650    0.000026047
     31        1           0.000005724    0.000001740    0.000008827
     32        1           0.000005236   -0.000045458   -0.000001154
     33        1           0.000029967   -0.000030730    0.000004172
     34        1           0.000031197    0.000015280   -0.000011078
     35        1           0.000003197   -0.000006665   -0.000001577
     36        1          -0.000013278   -0.000007463    0.000014948
     37        1           0.000009454   -0.000026620    0.000027126
     38        1           0.000005139    0.000006891   -0.000013801
     39        1           0.000007505    0.000031803    0.000006604
     40        1          -0.000026533    0.000002672    0.000022311
     41        1          -0.000003220    0.000014345   -0.000003287
     42        1          -0.000012733   -0.000018560   -0.000026732
     43        1           0.000001080   -0.000005366   -0.000022198
     44        1          -0.000010400   -0.000007805    0.000010989
     45        1          -0.000001216   -0.000000367    0.000003572
     46        1          -0.000008360   -0.000006038   -0.000000439
     47        1           0.000009689    0.000002879   -0.000022993
     48        1          -0.000008695    0.000001218    0.000004956
     49        1          -0.000007206    0.000005989    0.000070826
     50        1           0.000020231   -0.000000373   -0.000012498
     51        1           0.000009379    0.000000960    0.000037206
     52        1          -0.000032212    0.000001690    0.000004443
     53        1          -0.000027818    0.000008581    0.000018103
     54        1          -0.000013249   -0.000008127   -0.000003259
     55        1          -0.000001350   -0.000029264    0.000002533
     56        1           0.000018241   -0.000018387   -0.000035924
     57        1           0.000000082    0.000014059   -0.000008994
     58        1          -0.000009593   -0.000001625   -0.000025779
     59        1          -0.000001786    0.000039246   -0.000009852
     60        8          -0.000302755   -0.000310908    0.000337739
     61        1           0.000201526    0.000110736   -0.000144650
     62        1           0.000099253   -0.000097375   -0.000285090
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000393259 RMS     0.000097501

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000315302 RMS     0.000049519
 Search for a local minimum.
 Step number  34 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34
 DE= -1.31D-05 DEPred=-7.88D-06 R= 1.66D+00
 TightC=F SS=  1.41D+00  RLast= 8.66D-02 DXNew= 2.8275D+00 2.5974D-01
 Trust test= 1.66D+00 RLast= 8.66D-02 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00027   0.00089   0.00184   0.00200   0.00230
     Eigenvalues ---    0.00243   0.00250   0.00363   0.00471   0.00512
     Eigenvalues ---    0.00723   0.00874   0.01074   0.01101   0.01357
     Eigenvalues ---    0.01425   0.01453   0.01636   0.01794   0.01817
     Eigenvalues ---    0.01855   0.01893   0.01914   0.01957   0.01994
     Eigenvalues ---    0.02144   0.02156   0.02255   0.02291   0.02420
     Eigenvalues ---    0.02507   0.02650   0.02764   0.03306   0.03358
     Eigenvalues ---    0.03817   0.03934   0.04076   0.04165   0.04200
     Eigenvalues ---    0.04406   0.04623   0.04821   0.04853   0.05159
     Eigenvalues ---    0.05345   0.05350   0.05367   0.05383   0.05408
     Eigenvalues ---    0.05451   0.05467   0.05497   0.05516   0.05536
     Eigenvalues ---    0.05551   0.05861   0.07403   0.08458   0.09170
     Eigenvalues ---    0.09247   0.09329   0.09372   0.09588   0.10902
     Eigenvalues ---    0.11269   0.11460   0.12257   0.12564   0.12721
     Eigenvalues ---    0.12821   0.12910   0.13057   0.14486   0.15088
     Eigenvalues ---    0.15211   0.15691   0.15836   0.15962   0.15979
     Eigenvalues ---    0.15988   0.15993   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16008   0.16013
     Eigenvalues ---    0.16029   0.16033   0.16054   0.16057   0.16092
     Eigenvalues ---    0.16208   0.16340   0.17068   0.17418   0.20253
     Eigenvalues ---    0.21435   0.21867   0.22133   0.22395   0.22814
     Eigenvalues ---    0.22819   0.23000   0.23076   0.23464   0.23501
     Eigenvalues ---    0.24130   0.24491   0.24764   0.25826   0.26027
     Eigenvalues ---    0.26486   0.27212   0.27561   0.27613   0.27996
     Eigenvalues ---    0.29504   0.30732   0.31854   0.32031   0.32666
     Eigenvalues ---    0.33814   0.33859   0.33910   0.33928   0.33946
     Eigenvalues ---    0.33993   0.34007   0.34025   0.34057   0.34106
     Eigenvalues ---    0.34135   0.34176   0.34221   0.34234   0.34275
     Eigenvalues ---    0.34292   0.34319   0.34359   0.34372   0.34404
     Eigenvalues ---    0.34444   0.35149   0.35650   0.36113   0.36210
     Eigenvalues ---    0.36359   0.36414   0.36473   0.39209   0.39976
     Eigenvalues ---    0.40192   0.42902   0.42920   0.43164   0.45099
     Eigenvalues ---    0.45483   0.45543   0.45589   0.45637   0.45771
     Eigenvalues ---    0.46523   0.49957   0.50036   0.50220   0.54172
     Eigenvalues ---    0.54521   0.55390   0.57498   0.706301000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-2.62576381D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.97421   -0.84063   -0.33291    0.20414   -0.00481
 Iteration  1 RMS(Cart)=  0.00858746 RMS(Int)=  0.00007825
 Iteration  2 RMS(Cart)=  0.00005364 RMS(Int)=  0.00001316
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001316
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00003   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00011   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00004   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00002   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501  -0.00004   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00002   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00002   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00013   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660   0.00005   0.00000   0.00000   0.00000   4.33660
    R1        2.93549  -0.00007   0.00027  -0.00027   0.00000   2.93549
    R2        2.07180   0.00001   0.00001   0.00001   0.00002   2.07182
    R3        2.06684  -0.00002   0.00003  -0.00002   0.00002   2.06686
    R4        2.07590   0.00001  -0.00007   0.00005  -0.00002   2.07588
    R5        2.83626   0.00001  -0.00001  -0.00003  -0.00004   2.83621
    R6        2.06905   0.00000  -0.00010   0.00003  -0.00007   2.06899
    R7        2.07720   0.00004  -0.00001   0.00007   0.00006   2.07726
    R8        2.61656  -0.00003   0.00018  -0.00008   0.00012   2.61668
    R9        2.65394   0.00000  -0.00042   0.00007  -0.00035   2.65358
   R10        2.65959  -0.00008   0.00007  -0.00017  -0.00009   2.65950
   R11        2.04550  -0.00001   0.00000   0.00004   0.00004   2.04553
   R12        2.58806   0.00009   0.00004   0.00010   0.00014   2.58819
   R13        1.91306   0.00000  -0.00001   0.00000  -0.00002   1.91305
   R14        2.53986   0.00001  -0.00003  -0.00003  -0.00006   2.53980
   R15        2.03560  -0.00001   0.00001  -0.00002  -0.00001   2.03559
   R16        3.94603   0.00013   0.00028   0.00025   0.00054   3.94657
   R17        2.91932  -0.00001  -0.00022   0.00000  -0.00023   2.91909
   R18        2.07446   0.00002   0.00014   0.00000   0.00015   2.07460
   R19        2.07452  -0.00001   0.00000  -0.00001  -0.00001   2.07451
   R20        2.07528   0.00002  -0.00003   0.00005   0.00003   2.07532
   R21        2.93627  -0.00008   0.00075  -0.00042   0.00032   2.93660
   R22        2.07568   0.00003  -0.00002   0.00006   0.00004   2.07572
   R23        2.07672   0.00001  -0.00012   0.00005  -0.00007   2.07665
   R24        2.87054   0.00004  -0.00018   0.00017   0.00000   2.87053
   R25        2.06914   0.00002  -0.00006   0.00003  -0.00003   2.06911
   R26        2.07291   0.00001  -0.00014   0.00011  -0.00004   2.07287
   R27        2.55991   0.00013   0.00048  -0.00004   0.00046   2.56036
   R28        2.37835   0.00032  -0.00018   0.00038   0.00020   2.37855
   R29        2.06703   0.00023   0.00008   0.00062   0.00072   2.06775
   R30        6.63338  -0.00002   0.01682   0.01483   0.03164   6.66501
   R31        2.93408  -0.00001   0.00000   0.00004   0.00005   2.93413
   R32        2.07164   0.00001   0.00000   0.00002   0.00004   2.07168
   R33        2.07147   0.00000   0.00006  -0.00003   0.00002   2.07149
   R34        2.07494  -0.00001   0.00000  -0.00004  -0.00004   2.07489
   R35        2.83670  -0.00001  -0.00014   0.00006  -0.00007   2.83663
   R36        2.06983   0.00000   0.00001   0.00000   0.00001   2.06985
   R37        2.07699   0.00000  -0.00014   0.00004  -0.00010   2.07690
   R38        2.61645   0.00003   0.00024   0.00002   0.00027   2.61672
   R39        2.65375  -0.00010  -0.00057  -0.00010  -0.00069   2.65307
   R40        2.65651   0.00007  -0.00047   0.00021  -0.00025   2.65627
   R41        2.04098  -0.00002  -0.00007   0.00001  -0.00006   2.04092
   R42        2.58780  -0.00001   0.00028  -0.00002   0.00025   2.58806
   R43        1.91316   0.00000   0.00002   0.00000   0.00002   1.91318
   R44        2.53825  -0.00003   0.00005  -0.00003   0.00002   2.53827
   R45        2.03587   0.00001   0.00002   0.00000   0.00002   2.03589
   R46        3.94160   0.00003  -0.00076   0.00065  -0.00010   3.94150
   R47        2.92127  -0.00005   0.00021  -0.00012   0.00009   2.92136
   R48        2.07288   0.00002  -0.00004   0.00002  -0.00002   2.07286
   R49        2.07284   0.00002  -0.00001   0.00001   0.00000   2.07284
   R50        2.06937  -0.00001  -0.00002  -0.00002  -0.00004   2.06933
   R51        2.84303   0.00002  -0.00006   0.00000  -0.00006   2.84297
   R52        2.07799   0.00002   0.00001   0.00003   0.00004   2.07803
   R53        2.07823   0.00001  -0.00002   0.00005   0.00002   2.07826
   R54        2.61366   0.00001   0.00040  -0.00012   0.00028   2.61395
   R55        2.65276  -0.00005  -0.00065  -0.00003  -0.00068   2.65209
   R56        2.65632   0.00016  -0.00054   0.00037  -0.00016   2.65616
   R57        2.03525   0.00000  -0.00002  -0.00001  -0.00003   2.03522
   R58        2.59460  -0.00004   0.00025  -0.00012   0.00013   2.59473
   R59        1.91485   0.00000   0.00002   0.00000   0.00002   1.91487
   R60        2.53279  -0.00001   0.00005  -0.00003   0.00001   2.53281
   R61        2.03779   0.00000  -0.00005   0.00001  -0.00004   2.03775
   R62        3.95542  -0.00003  -0.00193  -0.00006  -0.00198   3.95344
   R63        3.61924   0.00004   0.00060  -0.00033   0.00029   3.61953
   R64        1.83692   0.00007  -0.00018  -0.00003  -0.00019   1.83672
   R65        2.60234   0.00003  -0.00032  -0.00256  -0.00286   2.59948
    A1        1.92233   0.00000  -0.00006   0.00001  -0.00004   1.92229
    A2        1.93476   0.00003   0.00008   0.00012   0.00020   1.93496
    A3        1.94910   0.00000  -0.00024   0.00008  -0.00016   1.94894
    A4        1.88816  -0.00001  -0.00003  -0.00003  -0.00006   1.88810
    A5        1.87776   0.00000  -0.00002  -0.00007  -0.00008   1.87768
    A6        1.88967  -0.00001   0.00028  -0.00013   0.00014   1.88982
    A7        1.95415   0.00008  -0.00027   0.00021  -0.00004   1.95411
    A8        1.91141  -0.00002   0.00020   0.00014   0.00034   1.91175
    A9        1.91565   0.00000  -0.00051   0.00015  -0.00037   1.91527
   A10        1.88217  -0.00001  -0.00027   0.00008  -0.00020   1.88197
   A11        1.93342  -0.00005   0.00063  -0.00033   0.00030   1.93371
   A12        1.86449   0.00000   0.00025  -0.00027  -0.00001   1.86448
   A13        2.28807   0.00001  -0.00086   0.00028  -0.00057   2.28749
   A14        2.15620   0.00000   0.00069  -0.00023   0.00045   2.15665
   A15        1.83522   0.00000   0.00012   0.00004   0.00016   1.83538
   A16        1.90918   0.00003  -0.00011  -0.00007  -0.00018   1.90900
   A17        2.23030   0.00002  -0.00002   0.00021   0.00020   2.23050
   A18        2.14351  -0.00005   0.00016  -0.00014   0.00002   2.14353
   A19        1.90033   0.00000  -0.00001  -0.00002  -0.00003   1.90029
   A20        2.18880   0.00000   0.00018   0.00001   0.00018   2.18898
   A21        2.19399   0.00000  -0.00019   0.00001  -0.00018   2.19382
   A22        1.91508  -0.00005   0.00007  -0.00015  -0.00007   1.91501
   A23        2.16218   0.00001  -0.00020   0.00000  -0.00020   2.16197
   A24        2.20566   0.00005   0.00012   0.00017   0.00029   2.20595
   A25        1.86480   0.00003  -0.00007   0.00018   0.00011   1.86490
   A26        2.07866   0.00020   0.00177   0.00062   0.00241   2.08107
   A27        2.32550  -0.00023  -0.00180  -0.00088  -0.00270   2.32280
   A28        1.93765   0.00006   0.00024   0.00021   0.00045   1.93810
   A29        1.93470  -0.00002   0.00002  -0.00006  -0.00003   1.93467
   A30        1.93536  -0.00004  -0.00009  -0.00006  -0.00015   1.93520
   A31        1.88117  -0.00002  -0.00001  -0.00011  -0.00012   1.88105
   A32        1.88806  -0.00001  -0.00011  -0.00002  -0.00014   1.88792
   A33        1.88487   0.00002  -0.00005   0.00004  -0.00002   1.88485
   A34        1.97921   0.00004   0.00023   0.00012   0.00034   1.97955
   A35        1.91209  -0.00004  -0.00008  -0.00016  -0.00025   1.91184
   A36        1.92084   0.00001   0.00034   0.00003   0.00038   1.92122
   A37        1.88472   0.00000  -0.00025   0.00007  -0.00017   1.88454
   A38        1.89840  -0.00002  -0.00071   0.00012  -0.00058   1.89782
   A39        1.86479   0.00001   0.00047  -0.00019   0.00028   1.86506
   A40        1.95792   0.00005  -0.00063   0.00027  -0.00035   1.95757
   A41        1.92257  -0.00001  -0.00021   0.00036   0.00014   1.92272
   A42        1.90539   0.00001  -0.00048   0.00000  -0.00049   1.90490
   A43        1.88189  -0.00002   0.00088  -0.00021   0.00067   1.88256
   A44        1.89662  -0.00004   0.00008  -0.00024  -0.00018   1.89644
   A45        1.89838   0.00000   0.00042  -0.00020   0.00023   1.89861
   A46        1.99008   0.00001  -0.00061   0.00006  -0.00055   1.98953
   A47        2.15267  -0.00007   0.00088  -0.00049   0.00038   2.15305
   A48        2.13970   0.00006  -0.00028   0.00048   0.00020   2.13989
   A49        2.03464  -0.00025  -0.00088  -0.00035  -0.00119   2.03344
   A50        1.51199   0.00006  -0.00214  -0.00217  -0.00433   1.50766
   A51        1.93321   0.00001  -0.00012   0.00008  -0.00004   1.93317
   A52        1.92506   0.00000  -0.00003   0.00000  -0.00003   1.92503
   A53        1.94905   0.00000   0.00018  -0.00014   0.00004   1.94909
   A54        1.88840  -0.00001  -0.00002  -0.00003  -0.00005   1.88835
   A55        1.88660  -0.00001   0.00016  -0.00001   0.00015   1.88675
   A56        1.87947   0.00000  -0.00017   0.00010  -0.00006   1.87940
   A57        1.95556   0.00000  -0.00001   0.00005   0.00005   1.95562
   A58        1.91095   0.00003  -0.00021   0.00018  -0.00002   1.91093
   A59        1.91600  -0.00001   0.00001  -0.00010  -0.00010   1.91590
   A60        1.89051  -0.00001  -0.00073   0.00010  -0.00063   1.88988
   A61        1.92881   0.00001   0.00069  -0.00008   0.00061   1.92942
   A62        1.85926  -0.00001   0.00023  -0.00015   0.00008   1.85934
   A63        2.30068  -0.00005  -0.00222   0.00000  -0.00221   2.29847
   A64        2.14642   0.00003   0.00210  -0.00010   0.00199   2.14840
   A65        1.83333   0.00002   0.00008   0.00004   0.00011   1.83344
   A66        1.91062  -0.00003  -0.00001  -0.00005  -0.00005   1.91057
   A67        2.25080  -0.00003  -0.00069  -0.00008  -0.00077   2.25004
   A68        2.11991   0.00005   0.00066   0.00010   0.00076   2.12067
   A69        1.90105   0.00001  -0.00002   0.00004   0.00002   1.90107
   A70        2.18833   0.00001   0.00038   0.00002   0.00040   2.18873
   A71        2.19354  -0.00003  -0.00034  -0.00010  -0.00043   2.19311
   A72        1.91450   0.00003  -0.00010   0.00003  -0.00006   1.91444
   A73        2.16654  -0.00004  -0.00009  -0.00015  -0.00025   2.16629
   A74        2.20181   0.00001   0.00024   0.00013   0.00035   2.20216
   A75        1.86512  -0.00004   0.00004  -0.00005  -0.00002   1.86510
   A76        2.13371  -0.00002  -0.00062  -0.00025  -0.00086   2.13285
   A77        2.28032   0.00006   0.00122   0.00059   0.00175   2.28207
   A78        1.94402   0.00001   0.00004   0.00006   0.00010   1.94412
   A79        1.94240   0.00003  -0.00004   0.00013   0.00009   1.94249
   A80        1.92018   0.00001  -0.00025   0.00010  -0.00015   1.92002
   A81        1.89703  -0.00003   0.00017  -0.00026  -0.00009   1.89694
   A82        1.87858   0.00000  -0.00005   0.00000  -0.00005   1.87854
   A83        1.87933  -0.00001   0.00014  -0.00004   0.00010   1.87943
   A84        1.95384   0.00009   0.00001   0.00025   0.00027   1.95410
   A85        1.90931  -0.00001  -0.00023   0.00008  -0.00015   1.90916
   A86        1.90887  -0.00001  -0.00005   0.00015   0.00009   1.90897
   A87        1.91530  -0.00004  -0.00010  -0.00019  -0.00029   1.91500
   A88        1.91622  -0.00004   0.00052  -0.00018   0.00034   1.91657
   A89        1.85781   0.00001  -0.00017  -0.00012  -0.00029   1.85752
   A90        2.28085   0.00009  -0.00129   0.00042  -0.00086   2.27998
   A91        2.17708  -0.00011   0.00127  -0.00044   0.00083   2.17790
   A92        1.82526   0.00001   0.00002   0.00002   0.00003   1.82529
   A93        1.92113  -0.00003  -0.00004  -0.00003  -0.00007   1.92106
   A94        2.23679   0.00002  -0.00042   0.00013  -0.00029   2.23650
   A95        2.12523   0.00001   0.00046  -0.00010   0.00036   2.12560
   A96        1.90367   0.00004   0.00008   0.00007   0.00015   1.90382
   A97        2.19220   0.00001   0.00027   0.00006   0.00033   2.19253
   A98        2.18732  -0.00004  -0.00034  -0.00013  -0.00048   2.18684
   A99        1.91544   0.00003  -0.00017   0.00005  -0.00011   1.91533
   A100       2.16729  -0.00001  -0.00026   0.00001  -0.00025   2.16704
   A101       2.20045  -0.00002   0.00042  -0.00006   0.00036   2.20081
   A102       1.85927  -0.00004   0.00011  -0.00010   0.00001   1.85928
   A103       2.05730  -0.00012  -0.00065  -0.00108  -0.00172   2.05557
   A104       2.36489   0.00016   0.00032   0.00113   0.00143   2.36632
   A105       1.88234  -0.00010  -0.00308  -0.00138  -0.00445   1.87789
   A106       1.78355   0.00000   0.00013   0.00014   0.00027   1.78382
   A107       1.86774   0.00002  -0.00041  -0.00032  -0.00071   1.86703
   A108       1.76092  -0.00001   0.00250   0.00024   0.00274   1.76367
   A109       1.85503   0.00003   0.00080   0.00043   0.00124   1.85627
   A110       2.28648   0.00002  -0.00071   0.00045  -0.00029   2.28619
   A111       2.25004  -0.00001   0.00166   0.00111   0.00263   2.25267
   A112       2.00079   0.00003  -0.00145   0.00080  -0.00069   2.00009
   A113       1.96316   0.00004   0.00411   0.00201   0.00604   1.96920
   A114       1.30282  -0.00005  -0.00829  -0.00574  -0.01397   1.28885
   A115       3.03713  -0.00022   0.00030  -0.00269  -0.00235   3.03478
    D1        3.11066   0.00001  -0.00142  -0.00017  -0.00159   3.10907
    D2        1.02384  -0.00001  -0.00104  -0.00050  -0.00154   1.02230
    D3       -1.01782   0.00000  -0.00117  -0.00034  -0.00151  -1.01933
    D4        1.02156   0.00000  -0.00139  -0.00022  -0.00161   1.01995
    D5       -1.06526  -0.00002  -0.00101  -0.00055  -0.00157  -1.06682
    D6       -3.10692   0.00000  -0.00114  -0.00039  -0.00153  -3.10845
    D7       -1.08722   0.00001  -0.00164  -0.00020  -0.00183  -1.08904
    D8        3.10915  -0.00001  -0.00126  -0.00052  -0.00178   3.10737
    D9        1.06749   0.00000  -0.00139  -0.00036  -0.00175   1.06574
   D10       -1.80114   0.00001  -0.00578  -0.00152  -0.00732  -1.80845
   D11        1.23385   0.00003  -0.00657  -0.00023  -0.00681   1.22704
   D12        0.30277   0.00003  -0.00588  -0.00117  -0.00705   0.29572
   D13       -2.94544   0.00005  -0.00667   0.00013  -0.00654  -2.95198
   D14        2.33739  -0.00001  -0.00539  -0.00163  -0.00702   2.33037
   D15       -0.91082   0.00001  -0.00618  -0.00033  -0.00651  -0.91732
   D16        3.03331   0.00004  -0.00064   0.00058  -0.00005   3.03326
   D17       -0.12942   0.00003   0.00118   0.00092   0.00210  -0.12732
   D18       -0.01627   0.00003   0.00000  -0.00053  -0.00052  -0.01678
   D19        3.10418   0.00001   0.00182  -0.00018   0.00164   3.10582
   D20       -3.04992  -0.00006   0.00095  -0.00098  -0.00004  -3.04996
   D21        0.10379  -0.00001   0.00285  -0.00099   0.00186   0.10565
   D22        0.00850  -0.00004   0.00027   0.00005   0.00032   0.00882
   D23       -3.12097   0.00000   0.00217   0.00004   0.00221  -3.11876
   D24        0.01828   0.00000  -0.00027   0.00081   0.00053   0.01881
   D25       -2.96626   0.00003   0.00050   0.00133   0.00183  -2.96443
   D26       -3.10344   0.00001  -0.00198   0.00048  -0.00149  -3.10493
   D27        0.19521   0.00004  -0.00120   0.00100  -0.00020   0.19501
   D28        0.00273   0.00004  -0.00045   0.00046   0.00001   0.00274
   D29       -3.11554   0.00002  -0.00051  -0.00038  -0.00088  -3.11642
   D30        3.13216   0.00000  -0.00236   0.00047  -0.00189   3.13027
   D31        0.01389  -0.00002  -0.00241  -0.00037  -0.00278   0.01111
   D32       -0.01270  -0.00002   0.00044  -0.00077  -0.00033  -0.01303
   D33        2.94016   0.00000   0.00001  -0.00117  -0.00114   2.93902
   D34        3.10484  -0.00001   0.00050   0.00009   0.00058   3.10543
   D35       -0.22548   0.00002   0.00007  -0.00031  -0.00023  -0.22571
   D36        1.62938   0.00003   0.00536  -0.00029   0.00508   1.63446
   D37       -2.80682  -0.00001   0.00718  -0.00040   0.00679  -2.80003
   D38       -0.36017   0.00003   0.00610   0.00004   0.00612  -0.35405
   D39       -1.30524   0.00002   0.00604   0.00021   0.00626  -1.29898
   D40        0.54174  -0.00002   0.00786   0.00010   0.00796   0.54971
   D41        2.98839   0.00002   0.00678   0.00054   0.00730   2.99569
   D42        1.10980   0.00000  -0.00102  -0.00044  -0.00145   1.10835
   D43       -3.06651   0.00000  -0.00123  -0.00039  -0.00162  -3.06813
   D44       -1.02106  -0.00001  -0.00052  -0.00070  -0.00121  -1.02226
   D45       -0.98051   0.00000  -0.00117  -0.00040  -0.00157  -0.98208
   D46        1.12637   0.00000  -0.00139  -0.00035  -0.00175   1.12462
   D47       -3.11136  -0.00001  -0.00067  -0.00066  -0.00133  -3.11269
   D48       -3.07396   0.00000  -0.00106  -0.00037  -0.00143  -3.07539
   D49       -0.96709   0.00000  -0.00128  -0.00032  -0.00160  -0.96869
   D50        1.07837  -0.00001  -0.00056  -0.00063  -0.00119   1.07718
   D51       -1.02003  -0.00003  -0.00035  -0.00074  -0.00110  -1.02112
   D52        1.07641  -0.00002   0.00020  -0.00059  -0.00039   1.07603
   D53       -3.12334  -0.00002   0.00030  -0.00061  -0.00032  -3.12366
   D54        3.14089  -0.00001  -0.00022  -0.00066  -0.00088   3.14001
   D55       -1.04585   0.00000   0.00033  -0.00050  -0.00017  -1.04602
   D56        1.03758   0.00000   0.00043  -0.00053  -0.00010   1.03748
   D57        1.12327   0.00000  -0.00027  -0.00054  -0.00081   1.12246
   D58       -3.06348   0.00001   0.00028  -0.00038  -0.00010  -3.06358
   D59       -0.98005   0.00000   0.00037  -0.00040  -0.00003  -0.98008
   D60       -1.17688  -0.00002   0.00265   0.00005   0.00270  -1.17418
   D61        1.92422  -0.00001   0.00230   0.00122   0.00353   1.92774
   D62        2.98637  -0.00003   0.00272  -0.00042   0.00229   2.98866
   D63       -0.19572  -0.00002   0.00237   0.00074   0.00312  -0.19260
   D64        0.93151   0.00000   0.00169   0.00006   0.00175   0.93326
   D65       -2.25058   0.00001   0.00134   0.00123   0.00257  -2.24801
   D66       -3.03573   0.00000   0.00292   0.00016   0.00311  -3.03262
   D67        0.14602  -0.00001   0.00323  -0.00098   0.00229   0.14830
   D68        2.90617   0.00008  -0.00310   0.00019  -0.00290   2.90326
   D69       -0.27933   0.00009  -0.00348   0.00144  -0.00202  -0.28135
   D70       -2.03866  -0.00003  -0.02258  -0.02148  -0.04405  -2.08272
   D71        0.88290  -0.00012   0.00704   0.00154   0.00859   0.89150
   D72       -1.02778   0.00000   0.00152  -0.00011   0.00140  -1.02638
   D73        1.07009  -0.00001   0.00046   0.00017   0.00063   1.07073
   D74        3.10537   0.00000   0.00063   0.00003   0.00066   3.10604
   D75       -3.11796   0.00000   0.00165  -0.00013   0.00152  -3.11644
   D76       -1.02008   0.00000   0.00059   0.00015   0.00075  -1.01933
   D77        1.01520   0.00000   0.00076   0.00001   0.00078   1.01597
   D78        1.07599   0.00000   0.00176  -0.00016   0.00159   1.07758
   D79       -3.10932   0.00000   0.00070   0.00012   0.00082  -3.10850
   D80       -1.07404   0.00000   0.00087  -0.00002   0.00085  -1.07319
   D81        1.76803   0.00001  -0.00426  -0.00171  -0.00596   1.76207
   D82       -1.28117   0.00001  -0.00349  -0.00073  -0.00420  -1.28538
   D83       -0.34171  -0.00001  -0.00351  -0.00204  -0.00555  -0.34726
   D84        2.89227  -0.00001  -0.00274  -0.00106  -0.00379   2.88847
   D85       -2.37236   0.00000  -0.00375  -0.00187  -0.00562  -2.37798
   D86        0.86161   0.00000  -0.00298  -0.00088  -0.00386   0.85776
   D87       -3.04726  -0.00001   0.00124  -0.00071   0.00053  -3.04673
   D88        0.16000  -0.00002   0.00187  -0.00029   0.00157   0.16157
   D89        0.01411  -0.00001   0.00068  -0.00157  -0.00089   0.01322
   D90       -3.06181  -0.00002   0.00130  -0.00116   0.00014  -3.06167
   D91        3.06445   0.00001  -0.00104   0.00109   0.00005   3.06451
   D92       -0.10090  -0.00001  -0.00008  -0.00058  -0.00066  -0.10156
   D93       -0.00588   0.00002  -0.00030   0.00185   0.00156  -0.00433
   D94        3.11194   0.00000   0.00066   0.00018   0.00084   3.11279
   D95       -0.01736   0.00000  -0.00082   0.00072  -0.00009  -0.01745
   D96        3.03731   0.00006   0.00600   0.00390   0.00988   3.04719
   D97        3.06438   0.00000  -0.00144   0.00034  -0.00110   3.06328
   D98       -0.16414   0.00006   0.00537   0.00352   0.00887  -0.15526
   D99       -0.00486  -0.00002  -0.00021  -0.00148  -0.00169  -0.00655
   D100       3.11032  -0.00001   0.00150  -0.00127   0.00022   3.11054
   D101      -3.12260   0.00000  -0.00118   0.00020  -0.00098  -3.12359
   D102      -0.00742   0.00001   0.00053   0.00040   0.00092  -0.00650
   D103       0.01345   0.00002   0.00062   0.00047   0.00109   0.01454
   D104      -3.03122  -0.00004  -0.00683  -0.00301  -0.00986  -3.04108
   D105      -3.10107   0.00000  -0.00112   0.00026  -0.00086  -3.10193
   D106       0.13744  -0.00006  -0.00857  -0.00322  -0.01181   0.12564
   D107      -1.17940  -0.00004   0.00157  -0.00138   0.00017  -1.17923
   D108      -3.04221  -0.00001   0.00135  -0.00121   0.00013  -3.04207
   D109       0.81859  -0.00005   0.00005  -0.00219  -0.00212   0.81647
   D110       1.85246   0.00003   0.01006   0.00258   0.01263   1.86510
   D111      -0.01034   0.00006   0.00984   0.00274   0.01259   0.00225
   D112      -2.43273   0.00002   0.00854   0.00177   0.01034  -2.42239
   D113      -1.05774   0.00001   0.00036   0.00031   0.00067  -1.05706
   D114       3.09855   0.00000   0.00064   0.00033   0.00097   3.09952
   D115       1.07004   0.00001   0.00099   0.00035   0.00135   1.07139
   D116       1.06224   0.00000   0.00058   0.00011   0.00069   1.06292
   D117      -1.06466  -0.00001   0.00085   0.00014   0.00098  -1.06368
   D118      -3.09318  -0.00001   0.00121   0.00016   0.00136  -3.09181
   D119      -3.13940   0.00000   0.00056   0.00021   0.00077  -3.13863
   D120       1.01689  -0.00001   0.00084   0.00023   0.00107   1.01796
   D121      -1.01162   0.00000   0.00120   0.00025   0.00145  -1.01018
   D122       0.03951  -0.00003  -0.00029  -0.00069  -0.00097   0.03854
   D123      -3.10170  -0.00004   0.00162  -0.00035   0.00127  -3.10043
   D124       2.16298  -0.00001  -0.00064  -0.00055  -0.00119   2.16178
   D125      -0.97823  -0.00002   0.00127  -0.00022   0.00105  -0.97718
   D126      -2.08404  -0.00004  -0.00059  -0.00092  -0.00151  -2.08555
   D127       1.05794  -0.00005   0.00132  -0.00058   0.00073   1.05867
   D128      -3.13994  -0.00002   0.00246  -0.00099   0.00146  -3.13848
   D129       0.00940   0.00000   0.00156  -0.00022   0.00134   0.01073
   D130       0.00133  -0.00001   0.00083  -0.00128  -0.00044   0.00089
   D131      -3.13252   0.00001  -0.00007  -0.00050  -0.00057  -3.13309
   D132       3.14046   0.00003  -0.00180   0.00026  -0.00154   3.13892
   D133       0.00082   0.00000  -0.00375   0.00051  -0.00324  -0.00242
   D134      -0.00083   0.00002  -0.00031   0.00052   0.00022  -0.00061
   D135      -3.14047  -0.00001  -0.00225   0.00077  -0.00148   3.14123
   D136      -0.00135   0.00000  -0.00106   0.00157   0.00051  -0.00084
   D137       3.08683   0.00001  -0.00456   0.00084  -0.00371   3.08312
   D138       3.13308  -0.00002  -0.00024   0.00086   0.00062   3.13371
   D139      -0.06192  -0.00001  -0.00373   0.00013  -0.00360  -0.06552
   D140       0.00002  -0.00002  -0.00035   0.00045   0.00009   0.00011
   D141      -3.13948  -0.00003   0.00040  -0.00007   0.00033  -3.13915
   D142       3.13967   0.00000   0.00159   0.00020   0.00179   3.14145
   D143       0.00017   0.00000   0.00234  -0.00031   0.00202   0.00219
   D144       0.00080   0.00002   0.00085  -0.00121  -0.00036   0.00044
   D145      -3.07342   0.00002   0.00531  -0.00017   0.00514  -3.06828
   D146       3.14025   0.00002   0.00008  -0.00069  -0.00061   3.13964
   D147       0.06602   0.00002   0.00454   0.00036   0.00490   0.07092
   D148      -0.99315   0.00000  -0.00406  -0.00133  -0.00540  -0.99855
   D149       0.94691  -0.00011  -0.00653  -0.00268  -0.00921   0.93770
   D150       3.09498  -0.00005  -0.00294  -0.00139  -0.00433   3.09065
   D151       2.07537   0.00000  -0.00887  -0.00242  -0.01130   2.06407
   D152      -2.26776  -0.00010  -0.01134  -0.00378  -0.01511  -2.28287
   D153      -0.11968  -0.00005  -0.00775  -0.00248  -0.01023  -0.12992
   D154      -1.47258  -0.00014  -0.01835  -0.01265  -0.03099  -1.50357
   D155       1.24384   0.00003  -0.00486  -0.00073  -0.00557   1.23827
   D156       2.80267  -0.00005  -0.01502  -0.01112  -0.02616   2.77651
   D157      -0.76409   0.00012  -0.00152   0.00080  -0.00074  -0.76483
   D158       0.69098  -0.00010  -0.01932  -0.01240  -0.03172   0.65925
   D159      -2.87579   0.00007  -0.00583  -0.00048  -0.00630  -2.88209
   D160       2.10389   0.00006   0.00943   0.01019   0.01967   2.12356
   D161      -0.61989  -0.00010  -0.00275  -0.00129  -0.00408  -0.62397
   D162       0.20052  -0.00008   0.02017   0.01809   0.03825   0.23877
   D163       2.98740   0.00005   0.03106   0.02787   0.05895   3.04635
         Item               Value     Threshold  Converged?
 Maximum Force            0.000316     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.055789     0.001800     NO 
 RMS     Displacement     0.008583     0.001200     NO 
 Predicted change in Energy=-9.892268D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.117802   -2.745244    3.010711
      2          6           0       -2.473211   -3.562787    1.857820
      3          6           0       -1.227811   -2.909022    1.334224
      4          6           0       -0.999886   -2.180058    0.179226
      5          7           0       -0.025957   -2.837334    2.056878
      6          6           0        0.871131   -2.080523    1.350969
      7          7           0        0.306036   -1.656252    0.207723
      8          6           0       -4.596849    0.101955    0.959193
      9          6           0       -4.957942    0.954600   -0.277233
     10          6           0       -4.933823    0.153339   -1.608492
     11          6           0       -3.575067   -0.470290   -1.877362
     12          8           0       -2.595023    0.431114   -2.127767
     13          8           0       -3.360604   -1.709634   -1.829414
     14          6           0       -1.760969    4.108722    2.654314
     15          6           0       -1.696625    4.248132    1.109249
     16          6           0       -0.651918    3.354942    0.505892
     17          6           0       -0.745572    2.133049   -0.138799
     18          7           0        0.725077    3.609925    0.605513
     19          6           0        1.411712    2.567448    0.042119
     20          7           0        0.544925    1.646308   -0.409930
     21          6           0        5.501154    0.160887    2.381919
     22          6           0        6.050995   -0.188342    0.979928
     23          6           0        4.952564   -0.310910   -0.040734
     24          6           0        3.587219   -0.123856    0.078432
     25          7           0        5.144672   -0.665035   -1.385089
     26          6           0        3.928756   -0.682923   -2.022709
     27          7           0        2.958742   -0.357540   -1.156908
     28         30           0        0.870777   -0.245699   -1.225097
     29          1           0       -4.041050   -3.231117    3.347668
     30          1           0       -3.366309   -1.733108    2.678921
     31          1           0       -2.447555   -2.668785    3.877684
     32          1           0       -3.182129   -3.646736    1.027696
     33          1           0       -2.262341   -4.585617    2.200858
     34          1           0       -1.676841   -2.023250   -0.650738
     35          1           0        0.150407   -3.284225    2.947956
     36          1           0        1.880239   -1.888002    1.674953
     37          1           0       -3.565706   -0.269267    0.894584
     38          1           0       -5.261613   -0.767762    1.041682
     39          1           0       -4.691853    0.690283    1.881640
     40          1           0       -5.965249    1.374493   -0.152494
     41          1           0       -4.266849    1.804565   -0.364237
     42          1           0       -5.673337   -0.653495   -1.576839
     43          1           0       -5.181218    0.826823   -2.438216
     44          1           0       -1.981666    3.074223    2.942318
     45          1           0       -2.548761    4.752932    3.061746
     46          1           0       -0.813987    4.399995    3.127554
     47          1           0       -2.667398    3.981729    0.677569
     48          1           0       -1.510925    5.296859    0.837973
     49          1           0       -1.628469    1.606939   -0.470648
     50          1           0        1.140076    4.441010    1.008069
     51          1           0        2.485171    2.524108   -0.038398
     52          1           0        4.967859    1.119410    2.375129
     53          1           0        4.820465   -0.617414    2.748116
     54          1           0        6.325761    0.245159    3.097485
     55          1           0        6.614777   -1.130957    1.033345
     56          1           0        6.767080    0.584989    0.665818
     57          1           0        3.029147    0.164082    0.953397
     58          1           0        6.036251   -0.874698   -1.818584
     59          1           0        3.794842   -0.927129   -3.064453
     60          8           0       -0.349398   -0.418740   -2.691343
     61          1           0       -0.308017   -1.018282   -3.455234
     62          1           0       -1.624681    0.026069   -2.430523
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1729326      0.0966708      0.0852603
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.3556071529 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20125 LenP2D=   75913.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000701    0.000237   -0.000482 Ang=   0.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46752632     A.U. after    9 cycles
            NFock=  9  Conv=0.90D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20125 LenP2D=   75913.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003846    0.000065920    0.000158376
      3        6          -0.000132522    0.000013339   -0.000199363
      4        6           0.000005627    0.000065381    0.000187894
      5        7           0.000021290   -0.000043949    0.000077237
      6        6           0.000136982    0.000028316   -0.000079740
      7        7          -0.000234376   -0.000123174   -0.000057149
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000043479   -0.000116037   -0.000200920
     10        6           0.000021171    0.000109533    0.000361443
     11        6           0.000031799   -0.000003308   -0.000061904
     12        8          -0.000149915    0.000065206    0.000098282
     13        8           0.000032923   -0.000063459    0.000036446
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000033756    0.000023769    0.000072485
     16        6          -0.000122840   -0.000236577    0.000035391
     17        6          -0.000077149    0.000156626   -0.000090527
     18        7           0.000079332    0.000071522   -0.000060020
     19        6          -0.000076875   -0.000006189    0.000098148
     20        7           0.000213377   -0.000024828    0.000113743
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000068974    0.000025005    0.000026043
     23        6          -0.000286247   -0.000010658    0.000241727
     24        6           0.000196237    0.000095958    0.000149530
     25        7           0.000032477    0.000026251   -0.000163280
     26        6           0.000139469   -0.000030790    0.000138620
     27        7          -0.000066689   -0.000050167   -0.000263401
     28       30          -0.000020895    0.000030319   -0.000240364
     29        1           0.000003323   -0.000000199    0.000002387
     30        1           0.000010731   -0.000016251    0.000028725
     31        1           0.000004140    0.000020008    0.000022731
     32        1          -0.000015310   -0.000043054   -0.000004515
     33        1           0.000038168   -0.000024277   -0.000018600
     34        1           0.000050660    0.000038473   -0.000039508
     35        1          -0.000037372    0.000037078    0.000033924
     36        1          -0.000006776   -0.000006898   -0.000015596
     37        1          -0.000036098    0.000011965   -0.000014770
     38        1           0.000005565   -0.000007757   -0.000006905
     39        1          -0.000000612    0.000021434    0.000011359
     40        1          -0.000008190    0.000031091    0.000028740
     41        1           0.000000364    0.000036870    0.000037156
     42        1           0.000006727   -0.000039680   -0.000042684
     43        1          -0.000021789   -0.000021295   -0.000056565
     44        1          -0.000000745    0.000003783    0.000009555
     45        1          -0.000001570    0.000000756   -0.000001142
     46        1           0.000008690   -0.000018531   -0.000008565
     47        1          -0.000001951    0.000022349   -0.000012730
     48        1           0.000013703    0.000016234   -0.000018115
     49        1           0.000033041   -0.000027429    0.000015951
     50        1          -0.000008853    0.000016209   -0.000019821
     51        1           0.000000288    0.000011401   -0.000010576
     52        1          -0.000025965    0.000010723   -0.000006004
     53        1          -0.000023288    0.000001277    0.000015287
     54        1          -0.000007358   -0.000016221    0.000011802
     55        1           0.000000339   -0.000025386    0.000010108
     56        1          -0.000011004   -0.000001771   -0.000035757
     57        1          -0.000025955    0.000015537   -0.000020024
     58        1          -0.000000331   -0.000038786    0.000014697
     59        1          -0.000021708    0.000057414   -0.000016839
     60        8          -0.000023078   -0.000256818    0.000335445
     61        1           0.000092151    0.000091481   -0.000075091
     62        1           0.000083127    0.000075143   -0.000307413
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000361443 RMS     0.000088733

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000211621 RMS     0.000051416
 Search for a local minimum.
 Step number  35 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
 DE= -1.04D-05 DEPred=-9.89D-06 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 1.18D-01 DXNew= 2.8275D+00 3.5320D-01
 Trust test= 1.05D+00 RLast= 1.18D-01 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00023   0.00083   0.00185   0.00201   0.00230
     Eigenvalues ---    0.00243   0.00250   0.00350   0.00418   0.00486
     Eigenvalues ---    0.00718   0.00858   0.01061   0.01124   0.01382
     Eigenvalues ---    0.01417   0.01469   0.01621   0.01797   0.01837
     Eigenvalues ---    0.01853   0.01898   0.01907   0.01991   0.01996
     Eigenvalues ---    0.02128   0.02224   0.02256   0.02290   0.02434
     Eigenvalues ---    0.02507   0.02632   0.02866   0.03316   0.03342
     Eigenvalues ---    0.03830   0.03936   0.04075   0.04170   0.04213
     Eigenvalues ---    0.04389   0.04612   0.04813   0.04869   0.05135
     Eigenvalues ---    0.05345   0.05346   0.05354   0.05376   0.05396
     Eigenvalues ---    0.05442   0.05467   0.05470   0.05517   0.05535
     Eigenvalues ---    0.05552   0.05914   0.07499   0.08468   0.09145
     Eigenvalues ---    0.09252   0.09301   0.09373   0.09590   0.10846
     Eigenvalues ---    0.11267   0.11521   0.12260   0.12556   0.12686
     Eigenvalues ---    0.12814   0.12961   0.13066   0.14466   0.15028
     Eigenvalues ---    0.15225   0.15693   0.15826   0.15957   0.15969
     Eigenvalues ---    0.15988   0.15991   0.15995   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16008   0.16013
     Eigenvalues ---    0.16015   0.16032   0.16044   0.16057   0.16106
     Eigenvalues ---    0.16205   0.16327   0.17126   0.17516   0.20107
     Eigenvalues ---    0.21351   0.21793   0.22101   0.22390   0.22773
     Eigenvalues ---    0.22816   0.22961   0.23085   0.23466   0.23520
     Eigenvalues ---    0.24125   0.24569   0.24715   0.25814   0.26462
     Eigenvalues ---    0.26675   0.27205   0.27520   0.27794   0.29118
     Eigenvalues ---    0.29487   0.30643   0.31849   0.32032   0.32731
     Eigenvalues ---    0.33819   0.33847   0.33920   0.33927   0.33945
     Eigenvalues ---    0.34001   0.34018   0.34026   0.34064   0.34113
     Eigenvalues ---    0.34136   0.34210   0.34230   0.34239   0.34291
     Eigenvalues ---    0.34295   0.34331   0.34358   0.34372   0.34407
     Eigenvalues ---    0.34451   0.35067   0.35647   0.36068   0.36212
     Eigenvalues ---    0.36365   0.36412   0.36470   0.39235   0.39642
     Eigenvalues ---    0.40038   0.42891   0.43037   0.43216   0.45263
     Eigenvalues ---    0.45481   0.45541   0.45589   0.45639   0.46026
     Eigenvalues ---    0.46639   0.49963   0.50067   0.50422   0.54166
     Eigenvalues ---    0.54508   0.55399   0.57377   0.701921000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-2.06693818D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90803    0.81943   -0.96063    0.12389    0.10928
 Iteration  1 RMS(Cart)=  0.00466738 RMS(Int)=  0.00002336
 Iteration  2 RMS(Cart)=  0.00001880 RMS(Int)=  0.00002017
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002017
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00004   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00011   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00003   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00002   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00002   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807  -0.00002   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00000   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00010   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747   0.00002   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660   0.00010   0.00000   0.00000   0.00000   4.33660
    R1        2.93549  -0.00007  -0.00003  -0.00017  -0.00020   2.93529
    R2        2.07182   0.00000  -0.00002   0.00004   0.00000   2.07182
    R3        2.06686  -0.00003   0.00000  -0.00004  -0.00002   2.06684
    R4        2.07588   0.00002  -0.00001   0.00005   0.00003   2.07591
    R5        2.83621   0.00000   0.00001   0.00001   0.00003   2.83624
    R6        2.06899   0.00002  -0.00005   0.00006   0.00001   2.06899
    R7        2.07726   0.00003   0.00006   0.00003   0.00009   2.07735
    R8        2.61668   0.00000   0.00008  -0.00007   0.00003   2.61671
    R9        2.65358   0.00007  -0.00017   0.00017  -0.00001   2.65357
   R10        2.65950  -0.00004  -0.00003  -0.00014  -0.00016   2.65934
   R11        2.04553   0.00000  -0.00004   0.00001  -0.00003   2.04551
   R12        2.58819   0.00004   0.00012   0.00004   0.00015   2.58834
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53980  -0.00003  -0.00001  -0.00002  -0.00002   2.53978
   R15        2.03559  -0.00001  -0.00001  -0.00001  -0.00002   2.03557
   R16        3.94657   0.00005   0.00103  -0.00009   0.00095   3.94752
   R17        2.91909  -0.00003  -0.00022   0.00011  -0.00014   2.91894
   R18        2.07460  -0.00004   0.00005  -0.00005   0.00001   2.07461
   R19        2.07451   0.00000   0.00000  -0.00001   0.00000   2.07451
   R20        2.07532   0.00002   0.00003   0.00001   0.00003   2.07535
   R21        2.93660  -0.00016   0.00015  -0.00044  -0.00028   2.93632
   R22        2.07572   0.00002   0.00004   0.00003   0.00007   2.07579
   R23        2.07665   0.00003  -0.00001   0.00005   0.00004   2.07669
   R24        2.87053   0.00007   0.00003   0.00014   0.00017   2.87070
   R25        2.06911   0.00003   0.00004   0.00003   0.00007   2.06918
   R26        2.07287   0.00003  -0.00009   0.00011   0.00003   2.07290
   R27        2.56036   0.00003   0.00054  -0.00008   0.00042   2.56078
   R28        2.37855   0.00006  -0.00007   0.00004  -0.00006   2.37849
   R29        2.06775   0.00018  -0.00053   0.00057   0.00005   2.06780
   R30        6.66501   0.00000  -0.00097   0.01906   0.01811   6.68312
   R31        2.93413   0.00000  -0.00002  -0.00003  -0.00005   2.93408
   R32        2.07168   0.00000   0.00001   0.00000   0.00001   2.07168
   R33        2.07149   0.00000   0.00005  -0.00003   0.00003   2.07152
   R34        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R35        2.83663   0.00004  -0.00005   0.00009   0.00003   2.83666
   R36        2.06985   0.00000  -0.00001   0.00001   0.00001   2.06985
   R37        2.07690   0.00002  -0.00006   0.00007   0.00001   2.07691
   R38        2.61672  -0.00005   0.00011  -0.00008   0.00002   2.61674
   R39        2.65307   0.00006  -0.00031   0.00014  -0.00017   2.65290
   R40        2.65627   0.00009  -0.00006   0.00014   0.00007   2.65634
   R41        2.04092  -0.00002  -0.00006  -0.00003  -0.00009   2.04084
   R42        2.58806  -0.00003   0.00009  -0.00003   0.00005   2.58811
   R43        1.91318   0.00000   0.00001   0.00000   0.00001   1.91319
   R44        2.53827  -0.00001  -0.00003  -0.00001  -0.00003   2.53824
   R45        2.03589   0.00000   0.00000   0.00001   0.00001   2.03590
   R46        3.94150   0.00007  -0.00009   0.00051   0.00042   3.94192
   R47        2.92136  -0.00009  -0.00011  -0.00015  -0.00026   2.92111
   R48        2.07286   0.00002   0.00004   0.00002   0.00005   2.07292
   R49        2.07284   0.00002   0.00006  -0.00001   0.00006   2.07290
   R50        2.06933   0.00000  -0.00005   0.00003  -0.00002   2.06930
   R51        2.84297   0.00002   0.00004   0.00000   0.00004   2.84301
   R52        2.07803   0.00002   0.00005   0.00002   0.00007   2.07811
   R53        2.07826   0.00000  -0.00002   0.00003   0.00001   2.07827
   R54        2.61395  -0.00009   0.00021  -0.00020   0.00001   2.61395
   R55        2.65209   0.00011  -0.00033   0.00023  -0.00010   2.65199
   R56        2.65616   0.00021   0.00008   0.00033   0.00041   2.65657
   R57        2.03522   0.00000  -0.00002   0.00002   0.00000   2.03522
   R58        2.59473  -0.00008  -0.00001  -0.00010  -0.00011   2.59463
   R59        1.91487   0.00000   0.00001   0.00000   0.00001   1.91488
   R60        2.53281  -0.00002   0.00002  -0.00004  -0.00001   2.53279
   R61        2.03775   0.00001  -0.00001   0.00001   0.00000   2.03776
   R62        3.95344   0.00006  -0.00070   0.00054  -0.00016   3.95328
   R63        3.61953  -0.00011   0.00023  -0.00046  -0.00023   3.61930
   R64        1.83672   0.00000  -0.00007  -0.00006  -0.00012   1.83660
   R65        2.59948   0.00005   0.00305  -0.00134   0.00171   2.60119
    A1        1.92229   0.00000  -0.00003   0.00001  -0.00001   1.92228
    A2        1.93496   0.00002   0.00012   0.00009   0.00020   1.93516
    A3        1.94894   0.00002  -0.00012   0.00013   0.00001   1.94895
    A4        1.88810  -0.00001   0.00000  -0.00003  -0.00003   1.88807
    A5        1.87768  -0.00001   0.00003  -0.00009  -0.00005   1.87762
    A6        1.88982  -0.00003   0.00001  -0.00012  -0.00012   1.88969
    A7        1.95411   0.00003   0.00015   0.00014   0.00032   1.95443
    A8        1.91175  -0.00001   0.00015  -0.00001   0.00015   1.91190
    A9        1.91527   0.00002  -0.00023   0.00019  -0.00006   1.91522
   A10        1.88197   0.00002  -0.00003   0.00013   0.00009   1.88206
   A11        1.93371  -0.00005  -0.00004  -0.00029  -0.00034   1.93338
   A12        1.86448  -0.00001   0.00000  -0.00017  -0.00017   1.86430
   A13        2.28749   0.00021  -0.00005   0.00041   0.00038   2.28788
   A14        2.15665  -0.00019   0.00005  -0.00034  -0.00031   2.15634
   A15        1.83538  -0.00002   0.00002  -0.00002   0.00000   1.83538
   A16        1.90900   0.00001  -0.00002   0.00003   0.00002   1.90902
   A17        2.23050   0.00007   0.00018   0.00018   0.00036   2.23086
   A18        2.14353  -0.00008  -0.00017  -0.00023  -0.00040   2.14313
   A19        1.90029   0.00000   0.00002  -0.00004  -0.00001   1.90028
   A20        2.18898  -0.00002   0.00003  -0.00005  -0.00002   2.18896
   A21        2.19382   0.00002  -0.00007   0.00010   0.00002   2.19384
   A22        1.91501  -0.00003  -0.00004  -0.00004  -0.00008   1.91493
   A23        2.16197   0.00002  -0.00006   0.00006  -0.00001   2.16196
   A24        2.20595   0.00001   0.00011  -0.00002   0.00009   2.20605
   A25        1.86490   0.00005   0.00002   0.00009   0.00009   1.86500
   A26        2.08107   0.00011   0.00097   0.00044   0.00145   2.08252
   A27        2.32280  -0.00016  -0.00107  -0.00069  -0.00179   2.32101
   A28        1.93810  -0.00002   0.00028  -0.00013   0.00015   1.93825
   A29        1.93467   0.00001   0.00003  -0.00003   0.00001   1.93467
   A30        1.93520  -0.00001  -0.00024   0.00012  -0.00011   1.93510
   A31        1.88105   0.00000  -0.00009  -0.00001  -0.00011   1.88093
   A32        1.88792   0.00002  -0.00006   0.00002  -0.00003   1.88788
   A33        1.88485   0.00001   0.00008   0.00002   0.00009   1.88495
   A34        1.97955  -0.00004   0.00031  -0.00022   0.00012   1.97967
   A35        1.91184   0.00001  -0.00022   0.00000  -0.00023   1.91162
   A36        1.92122  -0.00001   0.00013  -0.00010   0.00002   1.92123
   A37        1.88454   0.00003  -0.00013   0.00022   0.00008   1.88462
   A38        1.89782   0.00004  -0.00021   0.00029   0.00007   1.89789
   A39        1.86506  -0.00002   0.00012  -0.00018  -0.00006   1.86501
   A40        1.95757   0.00013  -0.00002   0.00044   0.00044   1.95801
   A41        1.92272   0.00002  -0.00012   0.00010  -0.00001   1.92271
   A42        1.90490  -0.00001  -0.00006   0.00024   0.00016   1.90506
   A43        1.88256  -0.00008   0.00020  -0.00045  -0.00025   1.88230
   A44        1.89644  -0.00004  -0.00004  -0.00014  -0.00018   1.89626
   A45        1.89861  -0.00001   0.00004  -0.00022  -0.00018   1.89843
   A46        1.98953   0.00010  -0.00040   0.00035  -0.00008   1.98945
   A47        2.15305  -0.00009   0.00032  -0.00036  -0.00001   2.15304
   A48        2.13989  -0.00001   0.00008  -0.00003   0.00006   2.13995
   A49        2.03344  -0.00016  -0.00091   0.00037  -0.00044   2.03300
   A50        1.50766   0.00007   0.00069  -0.00312  -0.00239   1.50526
   A51        1.93317   0.00001  -0.00002   0.00006   0.00004   1.93321
   A52        1.92503   0.00000   0.00000  -0.00002  -0.00002   1.92502
   A53        1.94909  -0.00001   0.00011  -0.00010   0.00001   1.94910
   A54        1.88835  -0.00001  -0.00005   0.00001  -0.00004   1.88831
   A55        1.88675  -0.00001   0.00003  -0.00005  -0.00002   1.88673
   A56        1.87940   0.00001  -0.00008   0.00010   0.00002   1.87942
   A57        1.95562   0.00004   0.00010   0.00010   0.00019   1.95581
   A58        1.91093  -0.00001   0.00001   0.00009   0.00011   1.91104
   A59        1.91590   0.00000  -0.00003  -0.00004  -0.00007   1.91583
   A60        1.88988   0.00000  -0.00037   0.00022  -0.00014   1.88974
   A61        1.92942  -0.00004   0.00020  -0.00027  -0.00006   1.92935
   A62        1.85934   0.00000   0.00008  -0.00011  -0.00003   1.85931
   A63        2.29847   0.00015  -0.00083   0.00058  -0.00025   2.29821
   A64        2.14840  -0.00014   0.00079  -0.00046   0.00034   2.14874
   A65        1.83344  -0.00001   0.00003   0.00000   0.00003   1.83348
   A66        1.91057   0.00000  -0.00001  -0.00002  -0.00003   1.91054
   A67        2.25004   0.00003  -0.00032   0.00021  -0.00011   2.24992
   A68        2.12067  -0.00003   0.00034  -0.00013   0.00021   2.12088
   A69        1.90107   0.00001   0.00000   0.00000   0.00000   1.90107
   A70        2.18873  -0.00001   0.00019  -0.00005   0.00014   2.18886
   A71        2.19311   0.00001  -0.00019   0.00006  -0.00013   2.19298
   A72        1.91444   0.00002   0.00002   0.00000   0.00003   1.91447
   A73        2.16629  -0.00001  -0.00014  -0.00002  -0.00017   2.16612
   A74        2.20216   0.00000   0.00011   0.00002   0.00013   2.20229
   A75        1.86510  -0.00002  -0.00005   0.00000  -0.00006   1.86503
   A76        2.13285  -0.00008  -0.00027  -0.00026  -0.00057   2.13229
   A77        2.28207   0.00010   0.00062   0.00046   0.00106   2.28312
   A78        1.94412  -0.00001  -0.00003   0.00000  -0.00002   1.94410
   A79        1.94249   0.00002   0.00005   0.00006   0.00011   1.94260
   A80        1.92002   0.00002  -0.00003   0.00012   0.00009   1.92011
   A81        1.89694  -0.00002  -0.00013  -0.00012  -0.00025   1.89669
   A82        1.87854   0.00001   0.00010   0.00000   0.00010   1.87864
   A83        1.87943  -0.00002   0.00005  -0.00008  -0.00004   1.87939
   A84        1.95410   0.00002   0.00021   0.00004   0.00025   1.95435
   A85        1.90916  -0.00001  -0.00011   0.00006  -0.00005   1.90911
   A86        1.90897   0.00002   0.00004   0.00009   0.00013   1.90910
   A87        1.91500   0.00000  -0.00013  -0.00004  -0.00017   1.91483
   A88        1.91657  -0.00003   0.00006  -0.00021  -0.00014   1.91642
   A89        1.85752   0.00001  -0.00008   0.00006  -0.00003   1.85749
   A90        2.27998   0.00019  -0.00021   0.00061   0.00040   2.28038
   A91        2.17790  -0.00021   0.00016  -0.00065  -0.00048   2.17742
   A92        1.82529   0.00002   0.00005   0.00004   0.00008   1.82538
   A93        1.92106  -0.00003  -0.00008  -0.00003  -0.00011   1.92095
   A94        2.23650   0.00005  -0.00012   0.00020   0.00008   2.23658
   A95        2.12560  -0.00002   0.00020  -0.00016   0.00003   2.12563
   A96        1.90382   0.00000   0.00006  -0.00003   0.00003   1.90384
   A97        2.19253  -0.00001   0.00017  -0.00005   0.00012   2.19265
   A98        2.18684   0.00001  -0.00023   0.00008  -0.00015   2.18669
   A99        1.91533   0.00004   0.00003   0.00007   0.00011   1.91543
   A100       2.16704   0.00001  -0.00009   0.00006  -0.00003   2.16701
   A101       2.20081  -0.00005   0.00006  -0.00013  -0.00007   2.20074
   A102       1.85928  -0.00003  -0.00006  -0.00005  -0.00011   1.85917
   A103       2.05557  -0.00009  -0.00023  -0.00051  -0.00075   2.05483
   A104       2.36632   0.00012   0.00015   0.00056   0.00071   2.36703
   A105       1.87789  -0.00006  -0.00147  -0.00086  -0.00231   1.87558
   A106       1.78382   0.00006  -0.00041   0.00017  -0.00026   1.78356
   A107       1.86703  -0.00012   0.00001   0.00000   0.00002   1.86704
   A108       1.76367  -0.00009   0.00078  -0.00005   0.00073   1.76439
   A109       1.85627   0.00013   0.00042   0.00043   0.00085   1.85711
   A110       2.28619   0.00006   0.00023   0.00003   0.00025   2.28644
   A111       2.25267  -0.00008  -0.00006   0.00104   0.00098   2.25365
   A112       2.00009   0.00008  -0.00021   0.00048   0.00035   2.00044
   A113       1.96920   0.00000   0.00076   0.00146   0.00215   1.97136
   A114       1.28885  -0.00012  -0.00104  -0.00717  -0.00823   1.28062
   A115       3.03478  -0.00015   0.00138  -0.00137   0.00013   3.03491
    D1        3.10907   0.00002  -0.00109   0.00073  -0.00036   3.10871
    D2        1.02230  -0.00001  -0.00124   0.00049  -0.00077   1.02153
    D3       -1.01933  -0.00001  -0.00120   0.00059  -0.00061  -1.01994
    D4        1.01995   0.00002  -0.00115   0.00070  -0.00045   1.01950
    D5       -1.06682  -0.00001  -0.00130   0.00046  -0.00085  -1.06768
    D6       -3.10845  -0.00001  -0.00125   0.00056  -0.00070  -3.10915
    D7       -1.08904   0.00002  -0.00116   0.00071  -0.00043  -1.08947
    D8        3.10737  -0.00001  -0.00131   0.00047  -0.00084   3.10654
    D9        1.06574  -0.00001  -0.00126   0.00057  -0.00068   1.06506
   D10       -1.80845   0.00001  -0.00085  -0.00067  -0.00153  -1.80999
   D11        1.22704   0.00000  -0.00043  -0.00001  -0.00045   1.22658
   D12        0.29572   0.00002  -0.00059  -0.00051  -0.00110   0.29462
   D13       -2.95198   0.00002  -0.00018   0.00015  -0.00002  -2.95200
   D14        2.33037  -0.00001  -0.00063  -0.00080  -0.00144   2.32893
   D15       -0.91732  -0.00001  -0.00022  -0.00014  -0.00036  -0.91769
   D16        3.03326   0.00002   0.00076   0.00110   0.00188   3.03514
   D17       -0.12732   0.00000   0.00089  -0.00016   0.00074  -0.12659
   D18       -0.01678   0.00004   0.00040   0.00056   0.00097  -0.01581
   D19        3.10582   0.00002   0.00053  -0.00071  -0.00017   3.10564
   D20       -3.04996  -0.00005  -0.00082  -0.00079  -0.00162  -3.05158
   D21        0.10565  -0.00004   0.00052  -0.00136  -0.00085   0.10480
   D22        0.00882  -0.00004  -0.00050  -0.00025  -0.00076   0.00806
   D23       -3.11876  -0.00003   0.00083  -0.00082   0.00001  -3.11875
   D24        0.01881  -0.00002  -0.00015  -0.00067  -0.00084   0.01797
   D25       -2.96443   0.00002   0.00041   0.00032   0.00071  -2.96372
   D26       -3.10493  -0.00001  -0.00029   0.00051   0.00023  -3.10470
   D27        0.19501   0.00003   0.00028   0.00150   0.00178   0.19679
   D28        0.00274   0.00002   0.00043  -0.00017   0.00026   0.00300
   D29       -3.11642   0.00002  -0.00004  -0.00001  -0.00003  -3.11645
   D30        3.13027   0.00001  -0.00091   0.00041  -0.00052   3.12975
   D31        0.01111   0.00001  -0.00138   0.00056  -0.00081   0.01030
   D32       -0.01303   0.00000  -0.00017   0.00051   0.00035  -0.01268
   D33        2.93902  -0.00001  -0.00056  -0.00051  -0.00103   2.93799
   D34        3.10543   0.00001   0.00030   0.00035   0.00065   3.10608
   D35       -0.22571   0.00000  -0.00008  -0.00067  -0.00073  -0.22645
   D36        1.63446   0.00001   0.00017  -0.00071  -0.00052   1.63395
   D37       -2.80003  -0.00009   0.00041  -0.00096  -0.00055  -2.80058
   D38       -0.35405  -0.00006   0.00039  -0.00080  -0.00040  -0.35445
   D39       -1.29898   0.00002   0.00071   0.00046   0.00117  -1.29781
   D40        0.54971  -0.00007   0.00094   0.00020   0.00114   0.55085
   D41        2.99569  -0.00004   0.00093   0.00037   0.00129   2.99698
   D42        1.10835   0.00000  -0.00106   0.00041  -0.00066   1.10769
   D43       -3.06813   0.00001  -0.00119   0.00054  -0.00065  -3.06878
   D44       -1.02226  -0.00002  -0.00110   0.00026  -0.00084  -1.02311
   D45       -0.98208   0.00000  -0.00115   0.00053  -0.00062  -0.98270
   D46        1.12462   0.00002  -0.00127   0.00066  -0.00061   1.12401
   D47       -3.11269  -0.00001  -0.00119   0.00038  -0.00081  -3.11350
   D48       -3.07539  -0.00001  -0.00111   0.00043  -0.00067  -3.07606
   D49       -0.96869   0.00001  -0.00123   0.00056  -0.00066  -0.96935
   D50        1.07718  -0.00002  -0.00114   0.00028  -0.00086   1.07632
   D51       -1.02112   0.00002  -0.00037  -0.00036  -0.00073  -1.02185
   D52        1.07603   0.00001  -0.00020  -0.00057  -0.00076   1.07526
   D53       -3.12366   0.00000  -0.00027  -0.00063  -0.00089  -3.12455
   D54        3.14001   0.00002  -0.00019  -0.00037  -0.00056   3.13945
   D55       -1.04602   0.00001  -0.00002  -0.00058  -0.00060  -1.04662
   D56        1.03748   0.00000  -0.00009  -0.00064  -0.00073   1.03675
   D57        1.12246   0.00001  -0.00015  -0.00042  -0.00057   1.12188
   D58       -3.06358  -0.00001   0.00002  -0.00063  -0.00061  -3.06419
   D59       -0.98008  -0.00001  -0.00005  -0.00069  -0.00073  -0.98082
   D60       -1.17418   0.00002  -0.00095   0.00025  -0.00068  -1.17486
   D61        1.92774   0.00001  -0.00082  -0.00071  -0.00150   1.92624
   D62        2.98866  -0.00002  -0.00093   0.00015  -0.00078   2.98788
   D63       -0.19260  -0.00003  -0.00079  -0.00081  -0.00160  -0.19420
   D64        0.93326   0.00006  -0.00107   0.00074  -0.00032   0.93293
   D65       -2.24801   0.00005  -0.00093  -0.00023  -0.00114  -2.24915
   D66       -3.03262  -0.00001  -0.00076  -0.00005  -0.00072  -3.03334
   D67        0.14830   0.00000  -0.00090   0.00092   0.00010   0.14840
   D68        2.90326   0.00004  -0.00040  -0.00001  -0.00035   2.90291
   D69       -0.28135   0.00003  -0.00026  -0.00105  -0.00124  -0.28260
   D70       -2.08272   0.00016   0.01055  -0.02191  -0.01137  -2.09409
   D71        0.89150   0.00009   0.00209   0.00650   0.00851   0.90001
   D72       -1.02638  -0.00001  -0.00058  -0.00045  -0.00103  -1.02741
   D73        1.07073   0.00001  -0.00097  -0.00004  -0.00102   1.06971
   D74        3.10604   0.00000  -0.00088  -0.00015  -0.00103   3.10500
   D75       -3.11644  -0.00002  -0.00051  -0.00049  -0.00100  -3.11744
   D76       -1.01933   0.00001  -0.00090  -0.00008  -0.00099  -1.02032
   D77        1.01597   0.00000  -0.00081  -0.00019  -0.00100   1.01497
   D78        1.07758  -0.00002  -0.00048  -0.00054  -0.00102   1.07656
   D79       -3.10850   0.00000  -0.00087  -0.00014  -0.00100  -3.10950
   D80       -1.07319   0.00000  -0.00078  -0.00025  -0.00102  -1.07421
   D81        1.76207   0.00001  -0.00096   0.00119   0.00023   1.76230
   D82       -1.28538  -0.00002  -0.00099  -0.00068  -0.00167  -1.28705
   D83       -0.34726   0.00000  -0.00079   0.00087   0.00007  -0.34719
   D84        2.88847  -0.00004  -0.00082  -0.00100  -0.00183   2.88665
   D85       -2.37798   0.00002  -0.00079   0.00102   0.00023  -2.37775
   D86        0.85776  -0.00002  -0.00082  -0.00085  -0.00167   0.85609
   D87       -3.04673   0.00001   0.00009   0.00023   0.00033  -3.04640
   D88        0.16157  -0.00002  -0.00013  -0.00085  -0.00099   0.16058
   D89        0.01322   0.00004   0.00016   0.00183   0.00199   0.01521
   D90       -3.06167   0.00001  -0.00006   0.00074   0.00067  -3.06100
   D91        3.06451  -0.00001  -0.00039   0.00017  -0.00022   3.06429
   D92       -0.10156   0.00001  -0.00015   0.00024   0.00009  -0.10147
   D93       -0.00433  -0.00004  -0.00036  -0.00131  -0.00167  -0.00600
   D94        3.11279  -0.00003  -0.00012  -0.00124  -0.00135   3.11143
   D95       -0.01745  -0.00002   0.00009  -0.00169  -0.00160  -0.01905
   D96        3.04719   0.00000   0.00317   0.00066   0.00381   3.05100
   D97        3.06328   0.00001   0.00027  -0.00069  -0.00041   3.06287
   D98       -0.15526   0.00003   0.00335   0.00166   0.00500  -0.15027
   D99       -0.00655   0.00003   0.00043   0.00030   0.00073  -0.00582
   D100       3.11054   0.00001   0.00030   0.00007   0.00037   3.11091
   D101      -3.12359   0.00002   0.00019   0.00023   0.00041  -3.12318
   D102      -0.00650   0.00000   0.00005   0.00000   0.00005  -0.00645
   D103       0.01454  -0.00001  -0.00032   0.00084   0.00051   0.01505
   D104      -3.04108  -0.00001  -0.00368  -0.00174  -0.00543  -3.04651
   D105      -3.10193   0.00002  -0.00018   0.00107   0.00089  -3.10103
   D106       0.12564   0.00001  -0.00354  -0.00150  -0.00505   0.12059
   D107      -1.17923   0.00003  -0.00065  -0.00153  -0.00220  -1.18143
   D108      -3.04207   0.00001  -0.00007  -0.00144  -0.00151  -3.04358
   D109       0.81647  -0.00008  -0.00113  -0.00172  -0.00284   0.81363
   D110       1.86510   0.00003   0.00317   0.00140   0.00456   1.86966
   D111       0.00225   0.00002   0.00375   0.00149   0.00525   0.00750
   D112      -2.42239  -0.00007   0.00270   0.00121   0.00391  -2.41848
   D113      -1.05706   0.00001  -0.00027   0.00020  -0.00007  -1.05713
   D114       3.09952   0.00001  -0.00017   0.00019   0.00002   3.09954
   D115       1.07139   0.00000  -0.00002   0.00003   0.00001   1.07140
   D116       1.06292   0.00000  -0.00043   0.00010  -0.00032   1.06260
   D117      -1.06368   0.00000  -0.00032   0.00009  -0.00023  -1.06391
   D118      -3.09181  -0.00002  -0.00018  -0.00007  -0.00025  -3.09206
   D119      -3.13863   0.00000  -0.00036   0.00012  -0.00024  -3.13887
   D120       1.01796   0.00000  -0.00025   0.00010  -0.00015   1.01780
   D121      -1.01018  -0.00001  -0.00011  -0.00005  -0.00017  -1.01034
   D122       0.03854   0.00000  -0.00322   0.00068  -0.00254   0.03600
   D123      -3.10043  -0.00001  -0.00252   0.00003  -0.00250  -3.10293
   D124       2.16178   0.00000  -0.00331   0.00075  -0.00256   2.15923
   D125      -0.97718  -0.00002  -0.00262   0.00010  -0.00252  -0.97970
   D126      -2.08555  -0.00001  -0.00345   0.00068  -0.00277  -2.08832
   D127       1.05867  -0.00003  -0.00276   0.00003  -0.00273   1.05594
   D128      -3.13848   0.00002   0.00089   0.00001   0.00089  -3.13758
   D129       0.01073  -0.00001   0.00063  -0.00069  -0.00006   0.01067
   D130       0.00089   0.00004   0.00030   0.00057   0.00086   0.00175
   D131      -3.13309   0.00000   0.00004  -0.00014  -0.00009  -3.13319
   D132       3.13892   0.00000  -0.00072   0.00056  -0.00015   3.13877
   D133      -0.00242   0.00001  -0.00151   0.00097  -0.00053  -0.00295
   D134      -0.00061  -0.00001  -0.00017   0.00005  -0.00012  -0.00074
   D135       3.14123   0.00000  -0.00096   0.00046  -0.00050   3.14073
   D136      -0.00084  -0.00005  -0.00032  -0.00098  -0.00130  -0.00214
   D137       3.08312  -0.00004  -0.00244  -0.00088  -0.00330   3.07982
   D138       3.13371  -0.00002  -0.00008  -0.00033  -0.00041   3.13329
   D139      -0.06552  -0.00002  -0.00220  -0.00022  -0.00241  -0.06793
   D140       0.00011  -0.00002  -0.00002  -0.00067  -0.00069  -0.00058
   D141      -3.13915  -0.00001  -0.00026  -0.00012  -0.00038  -3.13952
   D142       3.14145  -0.00003   0.00077  -0.00108  -0.00031   3.14114
   D143       0.00219  -0.00002   0.00053  -0.00053   0.00000   0.00219
   D144       0.00044   0.00004   0.00020   0.00100   0.00120   0.00163
   D145      -3.06828   0.00005   0.00289   0.00092   0.00382  -3.06446
   D146       3.13964   0.00003   0.00045   0.00043   0.00087   3.14051
   D147       0.07092   0.00004   0.00314   0.00036   0.00349   0.07442
   D148      -0.99855   0.00000  -0.00189  -0.00105  -0.00296  -1.00151
   D149       0.93770  -0.00007  -0.00334  -0.00193  -0.00527   0.93243
   D150       3.09065   0.00006  -0.00160  -0.00129  -0.00290   3.08775
   D151       2.06407  -0.00001  -0.00481  -0.00095  -0.00577   2.05830
   D152      -2.28287  -0.00008  -0.00625  -0.00183  -0.00808  -2.29095
   D153      -0.12992   0.00005  -0.00452  -0.00119  -0.00571  -0.13563
   D154      -1.50357  -0.00006  -0.00198  -0.01270  -0.01466  -1.51823
   D155       1.23827  -0.00006  -0.00017  -0.00304  -0.00313   1.23514
   D156       2.77651   0.00000  -0.00050  -0.01192  -0.01243   2.76409
   D157      -0.76483   0.00000   0.00132  -0.00226  -0.00090  -0.76573
   D158       0.65925  -0.00005  -0.00243  -0.01239  -0.01482   0.64444
   D159      -2.88209  -0.00005  -0.00061  -0.00273  -0.00329  -2.88538
   D160       2.12356  -0.00012  -0.00003   0.00685   0.00672   2.13028
   D161      -0.62397  -0.00013  -0.00167  -0.00249  -0.00432  -0.62829
   D162       0.23877   0.00007  -0.00868   0.02365   0.01494   0.25371
   D163       3.04635   0.00005  -0.00733   0.03166   0.02438   3.07072
         Item               Value     Threshold  Converged?
 Maximum Force            0.000213     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.033228     0.001800     NO 
 RMS     Displacement     0.004669     0.001200     NO 
 Predicted change in Energy=-4.212100D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.115506   -2.744289    3.014542
      2          6           0       -2.470543   -3.561197    1.861553
      3          6           0       -1.226456   -2.906064    1.336505
      4          6           0       -0.999622   -2.178685    0.180276
      5          7           0       -0.024401   -2.832159    2.058592
      6          6           0        0.872096   -2.076395    1.350658
      7          7           0        0.306193   -1.654735    0.206861
      8          6           0       -4.597736    0.098836    0.959674
      9          6           0       -4.959699    0.949334   -0.277879
     10          6           0       -4.934024    0.146651   -1.608081
     11          6           0       -3.574141   -0.474741   -1.876943
     12          8           0       -2.595995    0.428430   -2.129590
     13          8           0       -3.356988   -1.713475   -1.826269
     14          6           0       -1.766291    4.110753    2.650019
     15          6           0       -1.700634    4.247681    1.104815
     16          6           0       -0.654270    3.354909    0.503677
     17          6           0       -0.746193    2.132018   -0.139393
     18          7           0        0.722242    3.612446    0.602123
     19          6           0        1.410444    2.569444    0.041551
     20          7           0        0.545058    1.645970   -0.408369
     21          6           0        5.500210    0.170667    2.382210
     22          6           0        6.049738   -0.189624    0.983049
     23          6           0        4.952084   -0.312314   -0.038467
     24          6           0        3.587212   -0.120009    0.077761
     25          7           0        5.145185   -0.672562   -1.380998
     26          6           0        3.930323   -0.688986   -2.020542
     27          7           0        2.959783   -0.357676   -1.157596
     28         30           0        0.871995   -0.244696   -1.226778
     29          1           0       -4.037963   -3.231264    3.352083
     30          1           0       -3.365462   -1.732471    2.682905
     31          1           0       -2.444919   -2.666863    3.881188
     32          1           0       -3.179980   -3.646962    1.032052
     33          1           0       -2.257641   -4.583537    2.204949
     34          1           0       -1.676695   -2.023691   -0.649913
     35          1           0        0.152688   -3.277518    2.950294
     36          1           0        1.881194   -1.882611    1.673884
     37          1           0       -3.566254   -0.271565    0.895684
     38          1           0       -5.261632   -0.771428    1.043420
     39          1           0       -4.693278    0.688487    1.881240
     40          1           0       -5.967718    1.367793   -0.153748
     41          1           0       -4.269960    1.800346   -0.365656
     42          1           0       -5.671844   -0.661739   -1.575394
     43          1           0       -5.183057    0.818485   -2.438670
     44          1           0       -1.986988    3.076677    2.939548
     45          1           0       -2.554629    4.755418    3.055709
     46          1           0       -0.819804    4.403029    3.123624
     47          1           0       -2.670617    3.979365    0.672537
     48          1           0       -1.516004    5.296219    0.832050
     49          1           0       -1.628379    1.604315   -0.470457
     50          1           0        1.136118    4.445228    1.002332
     51          1           0        2.483983    2.527660   -0.038800
     52          1           0        4.972130    1.132042    2.369210
     53          1           0        4.814636   -0.601627    2.752084
     54          1           0        6.324335    0.254452    3.098367
     55          1           0        6.608316   -1.135007    1.042650
     56          1           0        6.770414    0.577908    0.665209
     57          1           0        3.028685    0.173347    0.950632
     58          1           0        6.036744   -0.886705   -1.812349
     59          1           0        3.797392   -0.936684   -3.061589
     60          8           0       -0.347915   -0.417710   -2.693090
     61          1           0       -0.301833   -1.009520   -3.462636
     62          1           0       -1.624994    0.024417   -2.431708
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1729358      0.0966644      0.0852657
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.3562645782 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75912.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000528    0.000088   -0.000249 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753091     A.U. after    9 cycles
            NFock=  9  Conv=0.47D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75912.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016949    0.000041113    0.000124758
      3        6          -0.000145834    0.000055861   -0.000160539
      4        6           0.000065195   -0.000021290    0.000103805
      5        7           0.000100812   -0.000069251    0.000030199
      6        6           0.000074599   -0.000020284   -0.000026793
      7        7          -0.000153789    0.000017975   -0.000009570
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000037295   -0.000052381   -0.000171586
     10        6           0.000005692    0.000034368    0.000210250
     11        6           0.000076419    0.000119054    0.000062279
     12        8          -0.000049501   -0.000149651    0.000065588
     13        8          -0.000034420   -0.000026197   -0.000028672
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000055906    0.000055302    0.000043715
     16        6          -0.000207471   -0.000144324   -0.000172779
     17        6          -0.000008865    0.000040438    0.000132289
     18        7           0.000134258    0.000000195    0.000069382
     19        6          -0.000063975    0.000023504    0.000084430
     20        7           0.000176915    0.000091182   -0.000111704
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000090365    0.000010325   -0.000021874
     23        6          -0.000253944    0.000042577    0.000259962
     24        6           0.000180814   -0.000058576    0.000083352
     25        7           0.000035980    0.000062777   -0.000216792
     26        6           0.000066340   -0.000139180    0.000130739
     27        7           0.000018008    0.000142565   -0.000158960
     28       30          -0.000108462   -0.000074344   -0.000149974
     29        1           0.000003177   -0.000000291    0.000005836
     30        1           0.000008266   -0.000011258    0.000011061
     31        1           0.000001321    0.000018080    0.000017357
     32        1          -0.000011850   -0.000022280   -0.000003882
     33        1           0.000024846   -0.000006453   -0.000019655
     34        1           0.000030145    0.000006103   -0.000037065
     35        1          -0.000037262    0.000042546    0.000032649
     36        1           0.000004123   -0.000006649   -0.000022512
     37        1          -0.000036298    0.000020018   -0.000018210
     38        1           0.000000725   -0.000001199   -0.000002555
     39        1          -0.000006266    0.000005118    0.000007492
     40        1           0.000009940    0.000026667    0.000004123
     41        1          -0.000002645    0.000027808    0.000036074
     42        1           0.000010580   -0.000024715   -0.000034689
     43        1          -0.000023207   -0.000008547   -0.000038435
     44        1           0.000005049    0.000003779    0.000007367
     45        1           0.000001944   -0.000004563   -0.000006808
     46        1           0.000008164   -0.000015660   -0.000012002
     47        1          -0.000009537    0.000025672   -0.000000311
     48        1           0.000012849    0.000015548   -0.000016718
     49        1           0.000014835   -0.000046647    0.000020090
     50        1          -0.000019434    0.000000766    0.000013063
     51        1          -0.000005580    0.000005196   -0.000016904
     52        1          -0.000006630    0.000002562   -0.000006549
     53        1          -0.000007462    0.000000722    0.000009129
     54        1          -0.000003279   -0.000011413    0.000014829
     55        1          -0.000006937   -0.000006892    0.000004566
     56        1          -0.000011398   -0.000001872   -0.000021747
     57        1          -0.000029265   -0.000004263   -0.000015288
     58        1           0.000004200   -0.000030665    0.000030481
     59        1          -0.000019891    0.000032781   -0.000010194
     60        8          -0.000061322   -0.000131990    0.000387915
     61        1           0.000044641    0.000065902   -0.000062573
     62        1           0.000017490    0.000116861   -0.000336776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000387915 RMS     0.000079537

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000180581 RMS     0.000037479
 Search for a local minimum.
 Step number  36 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
 DE= -4.60D-06 DEPred=-4.21D-06 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 5.14D-02 DXNew= 2.8275D+00 1.5432D-01
 Trust test= 1.09D+00 RLast= 5.14D-02 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00024   0.00085   0.00184   0.00201   0.00230
     Eigenvalues ---    0.00243   0.00249   0.00276   0.00389   0.00483
     Eigenvalues ---    0.00697   0.00848   0.01023   0.01149   0.01389
     Eigenvalues ---    0.01407   0.01469   0.01602   0.01824   0.01847
     Eigenvalues ---    0.01861   0.01897   0.01977   0.01990   0.02022
     Eigenvalues ---    0.02119   0.02219   0.02283   0.02305   0.02454
     Eigenvalues ---    0.02495   0.02625   0.03176   0.03314   0.03717
     Eigenvalues ---    0.03828   0.03928   0.04080   0.04164   0.04181
     Eigenvalues ---    0.04423   0.04606   0.04817   0.04855   0.05115
     Eigenvalues ---    0.05331   0.05350   0.05350   0.05372   0.05396
     Eigenvalues ---    0.05426   0.05460   0.05469   0.05517   0.05535
     Eigenvalues ---    0.05551   0.05918   0.07611   0.08458   0.09093
     Eigenvalues ---    0.09245   0.09282   0.09376   0.09572   0.10729
     Eigenvalues ---    0.11278   0.11407   0.12309   0.12525   0.12699
     Eigenvalues ---    0.12821   0.13050   0.13179   0.14585   0.15009
     Eigenvalues ---    0.15367   0.15714   0.15862   0.15935   0.15966
     Eigenvalues ---    0.15989   0.15992   0.15994   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16009   0.16012
     Eigenvalues ---    0.16020   0.16034   0.16046   0.16059   0.16153
     Eigenvalues ---    0.16224   0.16347   0.17166   0.17393   0.19987
     Eigenvalues ---    0.21362   0.21681   0.22176   0.22370   0.22691
     Eigenvalues ---    0.22826   0.22935   0.23094   0.23426   0.23538
     Eigenvalues ---    0.24120   0.24311   0.24654   0.25443   0.26303
     Eigenvalues ---    0.26578   0.27185   0.27562   0.28028   0.28151
     Eigenvalues ---    0.29251   0.30649   0.31849   0.32027   0.32711
     Eigenvalues ---    0.33793   0.33845   0.33916   0.33932   0.33941
     Eigenvalues ---    0.33997   0.34006   0.34024   0.34062   0.34116
     Eigenvalues ---    0.34136   0.34183   0.34219   0.34235   0.34279
     Eigenvalues ---    0.34291   0.34317   0.34357   0.34372   0.34384
     Eigenvalues ---    0.34426   0.35036   0.35645   0.36081   0.36211
     Eigenvalues ---    0.36361   0.36413   0.36470   0.39259   0.39407
     Eigenvalues ---    0.40218   0.42883   0.43026   0.43200   0.45254
     Eigenvalues ---    0.45476   0.45562   0.45586   0.45627   0.45727
     Eigenvalues ---    0.46497   0.49897   0.50065   0.50486   0.54170
     Eigenvalues ---    0.54517   0.55401   0.57742   0.702091000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.20270958D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24503    0.08697   -0.51365   -0.01576    0.19741
 Iteration  1 RMS(Cart)=  0.00418529 RMS(Int)=  0.00001563
 Iteration  2 RMS(Cart)=  0.00001369 RMS(Int)=  0.00001057
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001057
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00002   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00008   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00006   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00004   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00004   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00002   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00000   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00003   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747   0.00000   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660   0.00005   0.00000   0.00000   0.00000   4.33660
    R1        2.93529  -0.00004  -0.00024   0.00002  -0.00022   2.93507
    R2        2.07182   0.00000  -0.00001   0.00004   0.00002   2.07184
    R3        2.06684  -0.00002  -0.00002  -0.00003  -0.00005   2.06680
    R4        2.07591   0.00002   0.00003   0.00002   0.00005   2.07596
    R5        2.83624  -0.00001   0.00000   0.00004   0.00005   2.83629
    R6        2.06899   0.00001   0.00001   0.00003   0.00004   2.06903
    R7        2.07735   0.00001   0.00009  -0.00001   0.00008   2.07743
    R8        2.61671  -0.00004  -0.00001  -0.00002  -0.00003   2.61668
    R9        2.65357   0.00009   0.00001   0.00015   0.00016   2.65373
   R10        2.65934  -0.00005  -0.00015  -0.00005  -0.00019   2.65914
   R11        2.04551   0.00001  -0.00002   0.00000  -0.00001   2.04549
   R12        2.58834   0.00000   0.00014  -0.00001   0.00013   2.58847
   R13        1.91305   0.00000   0.00001   0.00000   0.00000   1.91305
   R14        2.53978   0.00000  -0.00001   0.00000  -0.00001   2.53976
   R15        2.03557   0.00000  -0.00002   0.00000  -0.00002   2.03555
   R16        3.94752  -0.00002   0.00097  -0.00036   0.00061   3.94814
   R17        2.91894   0.00003  -0.00012   0.00012  -0.00001   2.91893
   R18        2.07461  -0.00004   0.00001  -0.00005  -0.00004   2.07457
   R19        2.07451   0.00000  -0.00001   0.00000   0.00000   2.07451
   R20        2.07535   0.00001   0.00005  -0.00002   0.00003   2.07537
   R21        2.93632  -0.00010  -0.00032  -0.00024  -0.00056   2.93575
   R22        2.07579   0.00000   0.00007   0.00000   0.00007   2.07586
   R23        2.07669   0.00002   0.00005   0.00002   0.00007   2.07677
   R24        2.87070   0.00002   0.00016  -0.00003   0.00014   2.87084
   R25        2.06918   0.00001   0.00007   0.00001   0.00007   2.06925
   R26        2.07290   0.00003   0.00003   0.00006   0.00009   2.07299
   R27        2.56078  -0.00007   0.00033  -0.00012   0.00018   2.56097
   R28        2.37849   0.00002   0.00012  -0.00013  -0.00002   2.37847
   R29        2.06780   0.00002  -0.00027  -0.00004  -0.00032   2.06748
   R30        6.68312   0.00001   0.00356   0.01373   0.01732   6.70044
   R31        2.93408  -0.00001  -0.00002  -0.00007  -0.00010   2.93398
   R32        2.07168   0.00000   0.00002  -0.00001   0.00001   2.07169
   R33        2.07152  -0.00001   0.00001  -0.00001   0.00001   2.07152
   R34        2.07489   0.00000  -0.00002   0.00002   0.00000   2.07489
   R35        2.83666   0.00001   0.00003   0.00003   0.00005   2.83671
   R36        2.06985   0.00000  -0.00001   0.00002   0.00001   2.06987
   R37        2.07691   0.00002   0.00002   0.00005   0.00007   2.07698
   R38        2.61674  -0.00006   0.00003  -0.00008  -0.00006   2.61668
   R39        2.65290   0.00009  -0.00014   0.00021   0.00006   2.65296
   R40        2.65634   0.00006   0.00018   0.00000   0.00018   2.65652
   R41        2.04084   0.00000  -0.00005   0.00000  -0.00005   2.04079
   R42        2.58811  -0.00004  -0.00001  -0.00002  -0.00002   2.58808
   R43        1.91319   0.00000   0.00000   0.00000   0.00001   1.91319
   R44        2.53824  -0.00001  -0.00005   0.00001  -0.00003   2.53821
   R45        2.03590   0.00000   0.00000   0.00000   0.00000   2.03590
   R46        3.94192   0.00005   0.00051   0.00018   0.00069   3.94261
   R47        2.92111  -0.00004  -0.00024  -0.00005  -0.00029   2.92082
   R48        2.07292   0.00001   0.00006   0.00001   0.00006   2.07297
   R49        2.07290   0.00001   0.00006  -0.00001   0.00006   2.07296
   R50        2.06930   0.00001  -0.00004   0.00003  -0.00001   2.06930
   R51        2.84301   0.00001   0.00005  -0.00003   0.00001   2.84303
   R52        2.07811   0.00000   0.00007   0.00000   0.00006   2.07817
   R53        2.07827   0.00000   0.00002   0.00000   0.00002   2.07829
   R54        2.61395  -0.00010  -0.00001  -0.00013  -0.00015   2.61380
   R55        2.65199   0.00014  -0.00009   0.00027   0.00018   2.65217
   R56        2.65657   0.00013   0.00043   0.00010   0.00053   2.65710
   R57        2.03522   0.00000  -0.00001   0.00002   0.00001   2.03523
   R58        2.59463  -0.00005  -0.00014  -0.00002  -0.00016   2.59447
   R59        1.91488   0.00000   0.00000   0.00000   0.00000   1.91488
   R60        2.53279  -0.00002  -0.00001  -0.00002  -0.00004   2.53276
   R61        2.03776   0.00001   0.00001   0.00000   0.00002   2.03777
   R62        3.95328   0.00008  -0.00003   0.00053   0.00050   3.95378
   R63        3.61930  -0.00007  -0.00020  -0.00031  -0.00051   3.61879
   R64        1.83660   0.00002  -0.00003  -0.00008  -0.00011   1.83649
   R65        2.60119  -0.00004   0.00179  -0.00047   0.00131   2.60250
    A1        1.92228   0.00000   0.00000   0.00005   0.00006   1.92234
    A2        1.93516   0.00000   0.00015  -0.00003   0.00011   1.93527
    A3        1.94895   0.00002   0.00000   0.00010   0.00010   1.94905
    A4        1.88807   0.00000  -0.00001  -0.00002  -0.00003   1.88804
    A5        1.87762  -0.00001  -0.00001  -0.00007  -0.00008   1.87755
    A6        1.88969  -0.00002  -0.00014  -0.00004  -0.00018   1.88951
    A7        1.95443   0.00002   0.00032   0.00008   0.00041   1.95484
    A8        1.91190  -0.00002   0.00013  -0.00010   0.00004   1.91194
    A9        1.91522   0.00003   0.00002   0.00009   0.00010   1.91532
   A10        1.88206   0.00001   0.00012   0.00004   0.00016   1.88221
   A11        1.93338  -0.00004  -0.00040  -0.00011  -0.00051   1.93287
   A12        1.86430  -0.00001  -0.00021   0.00000  -0.00022   1.86409
   A13        2.28788   0.00012   0.00039   0.00026   0.00065   2.28853
   A14        2.15634  -0.00010  -0.00030  -0.00018  -0.00049   2.15586
   A15        1.83538  -0.00002   0.00000  -0.00005  -0.00005   1.83533
   A16        1.90902   0.00001  -0.00001   0.00004   0.00004   1.90905
   A17        2.23086   0.00004   0.00031   0.00007   0.00038   2.23124
   A18        2.14313  -0.00005  -0.00032  -0.00012  -0.00043   2.14270
   A19        1.90028  -0.00001   0.00001  -0.00003  -0.00002   1.90026
   A20        2.18896  -0.00001  -0.00003  -0.00007  -0.00010   2.18887
   A21        2.19384   0.00002   0.00001   0.00011   0.00012   2.19396
   A22        1.91493  -0.00003  -0.00012   0.00001  -0.00011   1.91483
   A23        2.16196   0.00003   0.00001   0.00009   0.00010   2.16206
   A24        2.20605   0.00000   0.00013  -0.00011   0.00002   2.20607
   A25        1.86500   0.00004   0.00012   0.00000   0.00012   1.86512
   A26        2.08252   0.00004   0.00079   0.00046   0.00127   2.08379
   A27        2.32101  -0.00008  -0.00103  -0.00048  -0.00152   2.31949
   A28        1.93825  -0.00003   0.00026  -0.00024   0.00002   1.93828
   A29        1.93467   0.00000  -0.00001  -0.00003  -0.00004   1.93464
   A30        1.93510   0.00000  -0.00019   0.00012  -0.00006   1.93504
   A31        1.88093   0.00001  -0.00013   0.00009  -0.00005   1.88089
   A32        1.88788   0.00002  -0.00004   0.00006   0.00002   1.88790
   A33        1.88495   0.00000   0.00010   0.00001   0.00011   1.88505
   A34        1.97967  -0.00004   0.00023  -0.00030  -0.00005   1.97962
   A35        1.91162   0.00002  -0.00025   0.00018  -0.00007   1.91154
   A36        1.92123  -0.00001   0.00003  -0.00016  -0.00014   1.92110
   A37        1.88462   0.00001   0.00001   0.00011   0.00012   1.88473
   A38        1.89789   0.00004   0.00009   0.00019   0.00028   1.89817
   A39        1.86501  -0.00002  -0.00013  -0.00001  -0.00014   1.86487
   A40        1.95801   0.00005   0.00036   0.00002   0.00039   1.95840
   A41        1.92271   0.00002   0.00012  -0.00003   0.00010   1.92281
   A42        1.90506   0.00000   0.00010   0.00016   0.00025   1.90531
   A43        1.88230  -0.00005  -0.00022  -0.00023  -0.00046   1.88184
   A44        1.89626  -0.00001  -0.00019   0.00014  -0.00006   1.89620
   A45        1.89843  -0.00001  -0.00019  -0.00006  -0.00024   1.89818
   A46        1.98945   0.00010  -0.00012   0.00028   0.00014   1.98959
   A47        2.15304  -0.00008  -0.00018  -0.00005  -0.00021   2.15283
   A48        2.13995  -0.00002   0.00031  -0.00020   0.00011   2.14006
   A49        2.03300  -0.00002  -0.00066   0.00053  -0.00011   2.03289
   A50        1.50526   0.00001  -0.00015  -0.00219  -0.00231   1.50296
   A51        1.93321   0.00001   0.00006   0.00000   0.00006   1.93327
   A52        1.92502   0.00000   0.00001  -0.00002  -0.00002   1.92500
   A53        1.94910  -0.00002  -0.00002  -0.00004  -0.00006   1.94904
   A54        1.88831   0.00000  -0.00005   0.00003  -0.00002   1.88829
   A55        1.88673  -0.00001  -0.00003  -0.00004  -0.00006   1.88668
   A56        1.87942   0.00001   0.00003   0.00007   0.00009   1.87951
   A57        1.95581  -0.00002   0.00013  -0.00007   0.00005   1.95586
   A58        1.91104   0.00000   0.00016  -0.00004   0.00012   1.91116
   A59        1.91583   0.00002  -0.00008   0.00004  -0.00004   1.91580
   A60        1.88974   0.00003  -0.00005   0.00021   0.00016   1.88990
   A61        1.92935  -0.00002  -0.00008  -0.00016  -0.00024   1.92911
   A62        1.85931  -0.00001  -0.00008   0.00002  -0.00006   1.85925
   A63        2.29821   0.00018  -0.00005   0.00047   0.00042   2.29863
   A64        2.14874  -0.00017   0.00004  -0.00047  -0.00041   2.14832
   A65        1.83348  -0.00001   0.00003  -0.00003  -0.00001   1.83347
   A66        1.91054   0.00000  -0.00002   0.00005   0.00003   1.91057
   A67        2.24992   0.00003  -0.00012   0.00012   0.00000   2.24992
   A68        2.12088  -0.00004   0.00017  -0.00023  -0.00005   2.12082
   A69        1.90107   0.00000   0.00002  -0.00001   0.00000   1.90107
   A70        2.18886  -0.00002   0.00007  -0.00010  -0.00003   2.18883
   A71        2.19298   0.00002  -0.00011   0.00011   0.00000   2.19298
   A72        1.91447   0.00001   0.00007  -0.00001   0.00006   1.91453
   A73        2.16612   0.00000  -0.00017   0.00006  -0.00011   2.16601
   A74        2.20229  -0.00001   0.00009  -0.00005   0.00005   2.20234
   A75        1.86503   0.00000  -0.00009   0.00003  -0.00006   1.86497
   A76        2.13229  -0.00009  -0.00023  -0.00048  -0.00073   2.13156
   A77        2.28312   0.00009   0.00056   0.00047   0.00103   2.28416
   A78        1.94410  -0.00001  -0.00001  -0.00006  -0.00006   1.94403
   A79        1.94260   0.00001   0.00013  -0.00001   0.00012   1.94271
   A80        1.92011   0.00002   0.00010   0.00006   0.00016   1.92027
   A81        1.89669   0.00000  -0.00030   0.00005  -0.00024   1.89645
   A82        1.87864   0.00000   0.00011   0.00000   0.00011   1.87875
   A83        1.87939  -0.00001  -0.00004  -0.00004  -0.00008   1.87931
   A84        1.95435  -0.00001   0.00030  -0.00020   0.00009   1.95445
   A85        1.90911   0.00000  -0.00001   0.00002   0.00002   1.90912
   A86        1.90910   0.00001   0.00014   0.00005   0.00019   1.90928
   A87        1.91483   0.00000  -0.00018   0.00004  -0.00014   1.91469
   A88        1.91642  -0.00001  -0.00020  -0.00004  -0.00024   1.91619
   A89        1.85749   0.00000  -0.00007   0.00015   0.00008   1.85757
   A90        2.28038   0.00015   0.00045   0.00033   0.00076   2.28115
   A91        2.17742  -0.00015  -0.00050  -0.00035  -0.00084   2.17658
   A92        1.82538   0.00000   0.00006   0.00002   0.00008   1.82546
   A93        1.92095   0.00000  -0.00008   0.00002  -0.00006   1.92089
   A94        2.23658   0.00003   0.00010   0.00011   0.00021   2.23679
   A95        2.12563  -0.00003  -0.00002  -0.00013  -0.00015   2.12548
   A96        1.90384  -0.00001   0.00005  -0.00010  -0.00005   1.90379
   A97        2.19265  -0.00002   0.00010  -0.00011  -0.00001   2.19264
   A98        2.18669   0.00003  -0.00015   0.00021   0.00006   2.18675
   A99        1.91543   0.00002   0.00011   0.00008   0.00019   1.91563
   A100       2.16701   0.00001   0.00000   0.00002   0.00002   2.16703
   A101       2.20074  -0.00004  -0.00011  -0.00010  -0.00021   2.20053
   A102       1.85917  -0.00001  -0.00013  -0.00002  -0.00016   1.85901
   A103       2.05483  -0.00004  -0.00057  -0.00023  -0.00081   2.05402
   A104       2.36703   0.00005   0.00061   0.00018   0.00080   2.36784
   A105       1.87558  -0.00001  -0.00125  -0.00058  -0.00183   1.87375
   A106       1.78356   0.00000  -0.00035   0.00011  -0.00025   1.78331
   A107       1.86704  -0.00004  -0.00001   0.00004   0.00003   1.86708
   A108       1.76439  -0.00007   0.00011  -0.00010   0.00000   1.76439
   A109       1.85711   0.00004   0.00044   0.00024   0.00067   1.85779
   A110       2.28644   0.00006   0.00062   0.00010   0.00072   2.28717
   A111       2.25365  -0.00004  -0.00001   0.00073   0.00076   2.25441
   A112       2.00044   0.00013   0.00070   0.00064   0.00139   2.00184
   A113       1.97136  -0.00008   0.00059   0.00080   0.00135   1.97271
   A114       1.28062  -0.00005  -0.00223  -0.00534  -0.00762   1.27300
   A115       3.03491  -0.00017  -0.00011  -0.00091  -0.00096   3.03395
    D1        3.10871   0.00001  -0.00045   0.00094   0.00048   3.10919
    D2        1.02153   0.00000  -0.00090   0.00091   0.00000   1.02153
    D3       -1.01994   0.00000  -0.00073   0.00092   0.00018  -1.01976
    D4        1.01950   0.00001  -0.00054   0.00094   0.00041   1.01991
    D5       -1.06768  -0.00001  -0.00098   0.00091  -0.00008  -1.06775
    D6       -3.10915   0.00000  -0.00081   0.00092   0.00011  -3.10904
    D7       -1.08947   0.00001  -0.00046   0.00095   0.00049  -1.08898
    D8        3.10654   0.00000  -0.00091   0.00092   0.00001   3.10655
    D9        1.06506   0.00000  -0.00074   0.00093   0.00019   1.06525
   D10       -1.80999   0.00002   0.00031  -0.00029   0.00002  -1.80997
   D11        1.22658   0.00002   0.00159   0.00025   0.00183   1.22842
   D12        0.29462   0.00002   0.00075  -0.00033   0.00042   0.29503
   D13       -2.95200   0.00002   0.00203   0.00020   0.00223  -2.94977
   D14        2.32893   0.00000   0.00035  -0.00038  -0.00003   2.32890
   D15       -0.91769   0.00000   0.00163   0.00015   0.00178  -0.91591
   D16        3.03514  -0.00002   0.00131  -0.00020   0.00112   3.03626
   D17       -0.12659   0.00000   0.00079  -0.00034   0.00045  -0.12614
   D18       -0.01581  -0.00001   0.00023  -0.00065  -0.00042  -0.01623
   D19        3.10564   0.00000  -0.00029  -0.00079  -0.00108   3.10456
   D20       -3.05158  -0.00001  -0.00147   0.00009  -0.00139  -3.05297
   D21        0.10480  -0.00003  -0.00092  -0.00085  -0.00177   0.10302
   D22        0.00806   0.00000  -0.00045   0.00052   0.00007   0.00813
   D23       -3.11875  -0.00002   0.00010  -0.00041  -0.00031  -3.11906
   D24        0.01797   0.00003   0.00008   0.00054   0.00062   0.01859
   D25       -2.96372   0.00004   0.00084   0.00068   0.00152  -2.96220
   D26       -3.10470   0.00001   0.00056   0.00068   0.00123  -3.10347
   D27        0.19679   0.00002   0.00132   0.00082   0.00214   0.19893
   D28        0.00300   0.00002   0.00052  -0.00020   0.00032   0.00332
   D29       -3.11645   0.00000  -0.00007  -0.00007  -0.00014  -3.11659
   D30        3.12975   0.00003  -0.00003   0.00074   0.00070   3.13045
   D31        0.01030   0.00002  -0.00062   0.00087   0.00025   0.01055
   D32       -0.01268  -0.00003  -0.00037  -0.00020  -0.00057  -0.01325
   D33        2.93799  -0.00002  -0.00101  -0.00023  -0.00124   2.93675
   D34        3.10608  -0.00001   0.00024  -0.00034  -0.00010   3.10598
   D35       -0.22645   0.00000  -0.00040  -0.00037  -0.00076  -0.22721
   D36        1.63395   0.00003  -0.00156   0.00090  -0.00065   1.63329
   D37       -2.80058  -0.00005  -0.00198   0.00065  -0.00133  -2.80191
   D38       -0.35445   0.00000  -0.00146   0.00088  -0.00058  -0.35503
   D39       -1.29781   0.00002  -0.00076   0.00099   0.00022  -1.29758
   D40        0.55085  -0.00006  -0.00118   0.00074  -0.00045   0.55040
   D41        2.99698   0.00000  -0.00067   0.00097   0.00030   2.99728
   D42        1.10769   0.00000  -0.00067   0.00083   0.00016   1.10785
   D43       -3.06878   0.00001  -0.00068   0.00091   0.00022  -3.06856
   D44       -1.02311  -0.00001  -0.00097   0.00091  -0.00007  -1.02318
   D45       -0.98270   0.00001  -0.00067   0.00090   0.00023  -0.98247
   D46        1.12401   0.00001  -0.00069   0.00097   0.00029   1.12430
   D47       -3.11350  -0.00001  -0.00098   0.00098   0.00000  -3.11350
   D48       -3.07606   0.00000  -0.00067   0.00082   0.00016  -3.07590
   D49       -0.96935   0.00001  -0.00069   0.00090   0.00022  -0.96913
   D50        1.07632  -0.00001  -0.00098   0.00090  -0.00007   1.07625
   D51       -1.02185   0.00002  -0.00065   0.00079   0.00015  -1.02170
   D52        1.07526   0.00001  -0.00061   0.00049  -0.00011   1.07515
   D53       -3.12455   0.00001  -0.00071   0.00050  -0.00020  -3.12475
   D54        3.13945   0.00001  -0.00048   0.00067   0.00019   3.13964
   D55       -1.04662   0.00000  -0.00044   0.00037  -0.00007  -1.04669
   D56        1.03675   0.00000  -0.00054   0.00038  -0.00016   1.03659
   D57        1.12188   0.00001  -0.00038   0.00052   0.00014   1.12203
   D58       -3.06419  -0.00001  -0.00034   0.00022  -0.00012  -3.06430
   D59       -0.98082  -0.00001  -0.00044   0.00023  -0.00020  -0.98102
   D60       -1.17486   0.00000  -0.00146  -0.00009  -0.00154  -1.17640
   D61        1.92624   0.00002  -0.00110   0.00075  -0.00034   1.92590
   D62        2.98788  -0.00003  -0.00169   0.00009  -0.00159   2.98629
   D63       -0.19420  -0.00001  -0.00133   0.00093  -0.00040  -0.19460
   D64        0.93293   0.00002  -0.00124   0.00021  -0.00102   0.93191
   D65       -2.24915   0.00004  -0.00088   0.00105   0.00017  -2.24898
   D66       -3.03334   0.00001  -0.00153   0.00104  -0.00046  -3.03380
   D67        0.14840  -0.00001  -0.00187   0.00021  -0.00163   0.14677
   D68        2.90291   0.00004   0.00071  -0.00137  -0.00063   2.90228
   D69       -0.28260   0.00007   0.00109  -0.00046   0.00066  -0.28194
   D70       -2.09409   0.00007   0.00424  -0.01231  -0.00808  -2.10217
   D71        0.90001   0.00002   0.00182   0.00521   0.00698   0.90699
   D72       -1.02741  -0.00001  -0.00095  -0.00041  -0.00137  -1.02878
   D73        1.06971   0.00001  -0.00083  -0.00021  -0.00105   1.06866
   D74        3.10500   0.00001  -0.00088  -0.00019  -0.00107   3.10393
   D75       -3.11744  -0.00001  -0.00093  -0.00044  -0.00138  -3.11882
   D76       -1.02032   0.00000  -0.00081  -0.00024  -0.00106  -1.02137
   D77        1.01497   0.00000  -0.00086  -0.00022  -0.00108   1.01389
   D78        1.07656  -0.00002  -0.00096  -0.00049  -0.00144   1.07512
   D79       -3.10950   0.00000  -0.00083  -0.00029  -0.00112  -3.11062
   D80       -1.07421   0.00000  -0.00088  -0.00026  -0.00114  -1.07536
   D81        1.76230  -0.00002  -0.00002  -0.00066  -0.00068   1.76162
   D82       -1.28705   0.00000  -0.00038  -0.00021  -0.00060  -1.28764
   D83       -0.34719  -0.00002  -0.00026  -0.00071  -0.00097  -0.34817
   D84        2.88665   0.00000  -0.00062  -0.00027  -0.00089   2.88576
   D85       -2.37775  -0.00001  -0.00009  -0.00077  -0.00086  -2.37862
   D86        0.85609   0.00000  -0.00045  -0.00033  -0.00078   0.85531
   D87       -3.04640  -0.00003  -0.00040  -0.00102  -0.00141  -3.04781
   D88        0.16058  -0.00001  -0.00094  -0.00001  -0.00095   0.15963
   D89        0.01521  -0.00005  -0.00008  -0.00142  -0.00150   0.01371
   D90       -3.06100  -0.00003  -0.00062  -0.00042  -0.00104  -3.06204
   D91        3.06429   0.00004   0.00049   0.00064   0.00113   3.06541
   D92       -0.10147   0.00001  -0.00025   0.00057   0.00031  -0.10116
   D93       -0.00600   0.00004   0.00022   0.00095   0.00116  -0.00483
   D94        3.11143   0.00002  -0.00053   0.00088   0.00035   3.11178
   D95       -0.01905   0.00005  -0.00008   0.00139   0.00131  -0.01774
   D96        3.05100   0.00003   0.00302   0.00160   0.00461   3.05561
   D97        3.06287   0.00003   0.00040   0.00049   0.00089   3.06376
   D98       -0.15027   0.00001   0.00350   0.00070   0.00419  -0.14608
   D99       -0.00582  -0.00001  -0.00028  -0.00011  -0.00039  -0.00621
   D100       3.11091  -0.00002  -0.00065  -0.00010  -0.00074   3.11016
   D101      -3.12318   0.00001   0.00046  -0.00003   0.00043  -3.12275
   D102      -0.00645   0.00000   0.00010  -0.00002   0.00007  -0.00638
   D103       0.01505  -0.00002   0.00022  -0.00077  -0.00055   0.01450
   D104      -3.04651   0.00001  -0.00320  -0.00095  -0.00414  -3.05065
   D105      -3.10103  -0.00001   0.00060  -0.00078  -0.00018  -3.10121
   D106       0.12059   0.00002  -0.00282  -0.00096  -0.00377   0.11682
   D107      -1.18143   0.00002  -0.00223   0.00086  -0.00138  -1.18280
   D108      -3.04358   0.00004  -0.00152   0.00095  -0.00056  -3.04414
   D109       0.81363  -0.00001  -0.00262   0.00075  -0.00187   0.81176
   D110       1.86966  -0.00002   0.00164   0.00108   0.00272   1.87238
   D111       0.00750   0.00001   0.00236   0.00118   0.00354   0.01104
   D112      -2.41848  -0.00005   0.00126   0.00097   0.00223  -2.41625
   D113      -1.05713   0.00001  -0.00006  -0.00033  -0.00038  -1.05751
   D114       3.09954   0.00001  -0.00002  -0.00026  -0.00028   3.09927
   D115       1.07140  -0.00001  -0.00001  -0.00048  -0.00049   1.07090
   D116       1.06260   0.00000  -0.00035  -0.00030  -0.00065   1.06195
   D117      -1.06391   0.00000  -0.00031  -0.00023  -0.00054  -1.06446
   D118      -3.09206  -0.00001  -0.00031  -0.00045  -0.00076  -3.09282
   D119      -3.13887   0.00000  -0.00025  -0.00032  -0.00058  -3.13945
   D120       1.01780   0.00000  -0.00022  -0.00025  -0.00047   1.01733
   D121      -1.01034  -0.00001  -0.00021  -0.00047  -0.00069  -1.01103
   D122       0.03600   0.00000  -0.00319   0.00056  -0.00263   0.03337
   D123      -3.10293  -0.00001  -0.00312  -0.00006  -0.00318  -3.10611
   D124       2.15923   0.00000  -0.00312   0.00048  -0.00264   2.15659
   D125      -0.97970  -0.00001  -0.00306  -0.00014  -0.00320  -0.98289
   D126      -2.08832  -0.00001  -0.00343   0.00066  -0.00276  -2.09109
   D127       1.05594  -0.00001  -0.00336   0.00004  -0.00332   1.05262
   D128      -3.13758  -0.00002  -0.00012  -0.00019  -0.00031  -3.13789
   D129       0.01067   0.00000  -0.00008  -0.00031  -0.00039   0.01028
   D130       0.00175  -0.00001  -0.00017   0.00034   0.00016   0.00191
   D131      -3.13319   0.00000  -0.00014   0.00022   0.00008  -3.13311
   D132       3.13877   0.00000   0.00006  -0.00018  -0.00012   3.13865
   D133      -0.00295   0.00002   0.00000   0.00070   0.00070  -0.00226
   D134      -0.00074  -0.00001   0.00011  -0.00067  -0.00056  -0.00129
   D135       3.14073   0.00001   0.00005   0.00021   0.00026   3.14099
   D136      -0.00214   0.00002   0.00017   0.00012   0.00030  -0.00184
   D137       3.07982   0.00000  -0.00103  -0.00082  -0.00185   3.07797
   D138       3.13329   0.00001   0.00014   0.00023   0.00037   3.13367
   D139      -0.06793  -0.00001  -0.00106  -0.00071  -0.00177  -0.06970
   D140      -0.00058   0.00002  -0.00001   0.00078   0.00077   0.00019
   D141      -3.13952   0.00000  -0.00042   0.00023  -0.00020  -3.13972
   D142       3.14114   0.00000   0.00005  -0.00010  -0.00004   3.14110
   D143       0.00219  -0.00002  -0.00036  -0.00065  -0.00101   0.00118
   D144       0.00163  -0.00003  -0.00010  -0.00055  -0.00065   0.00098
   D145      -3.06446   0.00000   0.00150   0.00067   0.00216  -3.06230
   D146       3.14051   0.00000   0.00033   0.00002   0.00034   3.14086
   D147       0.07442   0.00003   0.00192   0.00124   0.00316   0.07757
   D148      -1.00151   0.00002  -0.00157  -0.00043  -0.00200  -1.00351
   D149       0.93243  -0.00001  -0.00297  -0.00104  -0.00402   0.92841
   D150       3.08775   0.00003  -0.00167  -0.00071  -0.00239   3.08537
   D151       2.05830  -0.00001  -0.00327  -0.00174  -0.00501   2.05329
   D152      -2.29095  -0.00004  -0.00467  -0.00235  -0.00704  -2.29799
   D153      -0.13563  -0.00001  -0.00338  -0.00202  -0.00540  -0.14103
   D154      -1.51823  -0.00003  -0.00416  -0.00966  -0.01383  -1.53206
   D155       1.23514  -0.00001   0.00048  -0.00250  -0.00198   1.23315
   D156       2.76409  -0.00002  -0.00293  -0.00913  -0.01206   2.75202
   D157      -0.76573   0.00000   0.00171  -0.00197  -0.00022  -0.76595
   D158       0.64444  -0.00002  -0.00416  -0.00934  -0.01350   0.63093
   D159      -2.88538   0.00000   0.00049  -0.00218  -0.00166  -2.88704
   D160       2.13028   0.00002   0.00285   0.00487   0.00764   2.13792
   D161      -0.62829  -0.00004  -0.00183  -0.00217  -0.00405  -0.63234
   D162       0.25371   0.00001  -0.00301   0.01438   0.01136   0.26506
   D163       3.07072   0.00003   0.00073   0.02037   0.02112   3.09184
         Item               Value     Threshold  Converged?
 Maximum Force            0.000181     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.025080     0.001800     NO 
 RMS     Displacement     0.004184     0.001200     NO 
 Predicted change in Energy=-2.799774D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.112646   -2.741565    3.019001
      2          6           0       -2.467448   -3.559683    1.867156
      3          6           0       -1.224681   -2.904154    1.339411
      4          6           0       -0.999057   -2.178879    0.181640
      5          7           0       -0.021575   -2.829411    2.059819
      6          6           0        0.874253   -2.075096    1.349363
      7          7           0        0.306698   -1.654941    0.205839
      8          6           0       -4.598189    0.097047    0.960289
      9          6           0       -4.961300    0.946193   -0.277849
     10          6           0       -4.934803    0.142647   -1.607164
     11          6           0       -3.574400   -0.477761   -1.876086
     12          8           0       -2.597347    0.425937   -2.131578
     13          8           0       -3.356313   -1.716270   -1.824235
     14          6           0       -1.770952    4.114426    2.644695
     15          6           0       -1.703520    4.247998    1.099325
     16          6           0       -0.656359    3.354048    0.501261
     17          6           0       -0.746774    2.129466   -0.138730
     18          7           0        0.719905    3.612816    0.600408
     19          6           0        1.409362    2.569565    0.041877
     20          7           0        0.545143    1.644502   -0.406970
     21          6           0        5.499818    0.181900    2.381674
     22          6           0        6.048892   -0.187782    0.984954
     23          6           0        4.951536   -0.312137   -0.036691
     24          6           0        3.586893   -0.117365    0.077155
     25          7           0        5.145944   -0.676856   -1.377926
     26          6           0        3.931896   -0.694066   -2.018816
     27          7           0        2.960627   -0.358134   -1.158510
     28         30           0        0.872602   -0.245135   -1.228464
     29          1           0       -4.033857   -3.229482    3.358618
     30          1           0       -3.364801   -1.730895    2.685611
     31          1           0       -2.441336   -2.660972    3.884832
     32          1           0       -3.177595   -3.648560    1.038564
     33          1           0       -2.252406   -4.581009    2.212365
     34          1           0       -1.676513   -2.025603   -0.648546
     35          1           0        0.156358   -3.273095    2.952189
     36          1           0        1.883815   -1.880927    1.670875
     37          1           0       -3.566243   -0.272044    0.896557
     38          1           0       -5.260912   -0.774059    1.044591
     39          1           0       -4.694504    0.687281    1.881418
     40          1           0       -5.969815    1.363575   -0.153810
     41          1           0       -4.272632    1.798075   -0.366079
     42          1           0       -5.671569   -0.666729   -1.573819
     43          1           0       -5.184906    0.813306   -2.438443
     44          1           0       -1.993239    3.081257    2.936249
     45          1           0       -2.558905    4.760946    3.048182
     46          1           0       -0.824543    4.406468    3.118599
     47          1           0       -2.673027    3.978969    0.666406
     48          1           0       -1.518381    5.295953    0.824534
     49          1           0       -1.628283    1.599894   -0.468523
     50          1           0        1.132778    4.446805    0.999144
     51          1           0        2.482973    2.528921   -0.038117
     52          1           0        4.975456    1.145252    2.363196
     53          1           0        4.810766   -0.585626    2.755083
     54          1           0        6.323621    0.266101    3.098150
     55          1           0        6.604043   -1.134866    1.049942
     56          1           0        6.772405    0.575466    0.663233
     57          1           0        3.027502    0.179605    0.948255
     58          1           0        6.037746   -0.893906   -1.807321
     59          1           0        3.799943   -0.944751   -3.059282
     60          8           0       -0.347665   -0.417908   -2.694157
     61          1           0       -0.297424   -1.002231   -3.469069
     62          1           0       -1.626294    0.022211   -2.433306
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1729305      0.0966511      0.0852629
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.2719046359 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75905.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000547    0.000006   -0.000233 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753360     A.U. after    9 cycles
            NFock=  9  Conv=0.38D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75905.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028505   -0.000005312    0.000043847
      3        6          -0.000071182   -0.000015471   -0.000110845
      4        6           0.000020722    0.000015986    0.000062145
      5        7           0.000104818   -0.000031206   -0.000010863
      6        6          -0.000025959   -0.000010252    0.000051009
      7        7          -0.000007937    0.000012303   -0.000050955
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000035763    0.000028942   -0.000064800
     10        6           0.000005096   -0.000036764    0.000072808
     11        6           0.000045199    0.000115118   -0.000082576
     12        8          -0.000009113   -0.000247083    0.000119496
     13        8          -0.000028657    0.000018581    0.000025251
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000053194    0.000040469    0.000027232
     16        6          -0.000172133   -0.000163671   -0.000024365
     17        6           0.000036818    0.000066152   -0.000000300
     18        7           0.000111871    0.000029718   -0.000020669
     19        6          -0.000048152    0.000037746    0.000057980
     20        7           0.000119239    0.000057109   -0.000053219
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000069842   -0.000015243   -0.000046564
     23        6          -0.000120213    0.000068907    0.000146981
     24        6           0.000096541   -0.000065531   -0.000014363
     25        7          -0.000004297   -0.000012473   -0.000145132
     26        6           0.000004696   -0.000028523    0.000042812
     27        7           0.000070984    0.000087518    0.000020446
     28       30          -0.000127185   -0.000130324   -0.000050666
     29        1           0.000007619   -0.000000677   -0.000001848
     30        1           0.000001658   -0.000000369   -0.000006739
     31        1           0.000000614    0.000008002    0.000002092
     32        1          -0.000005381   -0.000000157    0.000002432
     33        1           0.000002503    0.000009199   -0.000007197
     34        1          -0.000007590    0.000015978   -0.000019280
     35        1          -0.000024401    0.000032555    0.000021335
     36        1           0.000006463   -0.000001503   -0.000017919
     37        1          -0.000021828    0.000013804   -0.000017533
     38        1          -0.000000512    0.000003819    0.000004794
     39        1          -0.000006424   -0.000009347    0.000003055
     40        1           0.000026605    0.000016532   -0.000003536
     41        1          -0.000008414    0.000011717    0.000020182
     42        1           0.000010220   -0.000000464   -0.000013390
     43        1          -0.000000776   -0.000012996   -0.000011841
     44        1           0.000008551    0.000005098    0.000003080
     45        1           0.000005056   -0.000007576   -0.000001251
     46        1           0.000002417   -0.000008798   -0.000006134
     47        1          -0.000002893    0.000019899    0.000003827
     48        1           0.000009910   -0.000004829   -0.000015257
     49        1           0.000001339   -0.000008912   -0.000016074
     50        1          -0.000020565   -0.000000662    0.000011356
     51        1          -0.000009179    0.000005488   -0.000024522
     52        1           0.000010487   -0.000008471   -0.000004815
     53        1           0.000008818    0.000000017    0.000001050
     54        1          -0.000001935   -0.000004999    0.000011719
     55        1          -0.000008771    0.000013956    0.000002358
     56        1          -0.000009156   -0.000008018   -0.000002430
     57        1          -0.000015468   -0.000007601   -0.000010973
     58        1           0.000002641   -0.000022173    0.000031896
     59        1          -0.000008438    0.000015068   -0.000003918
     60        8          -0.000082764   -0.000048671    0.000349317
     61        1           0.000020303    0.000030789   -0.000057826
     62        1           0.000014609    0.000154738   -0.000297897
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000349317 RMS     0.000059608

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000135924 RMS     0.000025792
 Search for a local minimum.
 Step number  37 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37
 DE= -2.68D-06 DEPred=-2.80D-06 R= 9.58D-01
 TightC=F SS=  1.41D+00  RLast= 4.54D-02 DXNew= 2.8275D+00 1.3631D-01
 Trust test= 9.58D-01 RLast= 4.54D-02 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00022   0.00084   0.00185   0.00201   0.00228
     Eigenvalues ---    0.00243   0.00248   0.00270   0.00389   0.00492
     Eigenvalues ---    0.00694   0.00851   0.00991   0.01149   0.01377
     Eigenvalues ---    0.01418   0.01500   0.01602   0.01826   0.01839
     Eigenvalues ---    0.01884   0.01917   0.01980   0.01992   0.02033
     Eigenvalues ---    0.02098   0.02207   0.02278   0.02324   0.02454
     Eigenvalues ---    0.02550   0.02615   0.03262   0.03316   0.03761
     Eigenvalues ---    0.03841   0.03942   0.04096   0.04163   0.04174
     Eigenvalues ---    0.04413   0.04611   0.04785   0.04859   0.05147
     Eigenvalues ---    0.05333   0.05349   0.05367   0.05377   0.05405
     Eigenvalues ---    0.05433   0.05462   0.05482   0.05518   0.05535
     Eigenvalues ---    0.05550   0.05964   0.07637   0.08440   0.09026
     Eigenvalues ---    0.09230   0.09283   0.09378   0.09538   0.10541
     Eigenvalues ---    0.11147   0.11314   0.12300   0.12500   0.12709
     Eigenvalues ---    0.12830   0.13008   0.13101   0.14167   0.14978
     Eigenvalues ---    0.15338   0.15693   0.15851   0.15927   0.15965
     Eigenvalues ---    0.15985   0.15991   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16001   0.16004   0.16005   0.16008   0.16012
     Eigenvalues ---    0.16024   0.16036   0.16055   0.16074   0.16131
     Eigenvalues ---    0.16189   0.16232   0.17170   0.17338   0.20269
     Eigenvalues ---    0.21084   0.21618   0.22126   0.22302   0.22623
     Eigenvalues ---    0.22836   0.22928   0.23098   0.23234   0.23542
     Eigenvalues ---    0.23581   0.24134   0.24697   0.25138   0.26363
     Eigenvalues ---    0.26666   0.27109   0.27563   0.27750   0.28414
     Eigenvalues ---    0.29560   0.30686   0.31850   0.32061   0.32707
     Eigenvalues ---    0.33809   0.33852   0.33910   0.33932   0.33942
     Eigenvalues ---    0.33983   0.34005   0.34025   0.34058   0.34108
     Eigenvalues ---    0.34133   0.34158   0.34224   0.34240   0.34273
     Eigenvalues ---    0.34292   0.34317   0.34359   0.34370   0.34397
     Eigenvalues ---    0.34445   0.35120   0.35649   0.36162   0.36212
     Eigenvalues ---    0.36359   0.36415   0.36496   0.39213   0.39582
     Eigenvalues ---    0.40281   0.42843   0.42934   0.43195   0.44990
     Eigenvalues ---    0.45454   0.45496   0.45575   0.45592   0.45645
     Eigenvalues ---    0.46405   0.49828   0.50063   0.50376   0.54181
     Eigenvalues ---    0.54519   0.55391   0.57869   0.703761000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-5.89983304D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07435    0.21593   -0.17495   -0.48115    0.36582
 Iteration  1 RMS(Cart)=  0.00166863 RMS(Int)=  0.00000689
 Iteration  2 RMS(Cart)=  0.00000263 RMS(Int)=  0.00000598
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000598
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00000   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00001   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00004   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00004   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00005   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00003   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476  -0.00002   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00003   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00002   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00002   0.00000   0.00000   0.00000   4.33660
    R1        2.93507  -0.00001  -0.00016   0.00002  -0.00014   2.93493
    R2        2.07184  -0.00001   0.00001  -0.00001   0.00000   2.07184
    R3        2.06680   0.00000  -0.00002   0.00000  -0.00002   2.06678
    R4        2.07596   0.00000   0.00003  -0.00001   0.00003   2.07599
    R5        2.83629  -0.00002   0.00001  -0.00004  -0.00003   2.83627
    R6        2.06903   0.00000   0.00003  -0.00001   0.00002   2.06905
    R7        2.07743  -0.00001   0.00004  -0.00003   0.00001   2.07744
    R8        2.61668  -0.00003  -0.00004  -0.00001  -0.00006   2.61663
    R9        2.65373   0.00006   0.00010   0.00008   0.00018   2.65391
   R10        2.65914  -0.00002  -0.00010   0.00002  -0.00009   2.65906
   R11        2.04549   0.00002   0.00000   0.00005   0.00004   2.04554
   R12        2.58847  -0.00004   0.00006  -0.00009  -0.00003   2.58844
   R13        1.91305   0.00000   0.00000  -0.00001   0.00000   1.91305
   R14        2.53976   0.00001  -0.00001   0.00001   0.00000   2.53977
   R15        2.03555   0.00000  -0.00001   0.00000  -0.00001   2.03554
   R16        3.94814  -0.00006   0.00035  -0.00053  -0.00018   3.94795
   R17        2.91893   0.00006   0.00002   0.00011   0.00013   2.91906
   R18        2.07457  -0.00002  -0.00002  -0.00003  -0.00005   2.07453
   R19        2.07451   0.00000   0.00000  -0.00001  -0.00001   2.07451
   R20        2.07537   0.00000   0.00002  -0.00001   0.00000   2.07538
   R21        2.93575   0.00000  -0.00034   0.00008  -0.00026   2.93550
   R22        2.07586  -0.00002   0.00004  -0.00005  -0.00002   2.07584
   R23        2.07677   0.00000   0.00005  -0.00001   0.00004   2.07680
   R24        2.87084  -0.00001   0.00011  -0.00005   0.00006   2.87090
   R25        2.06925  -0.00001   0.00004  -0.00002   0.00002   2.06927
   R26        2.07299   0.00000   0.00006  -0.00002   0.00004   2.07303
   R27        2.56097  -0.00011   0.00004  -0.00018  -0.00015   2.56082
   R28        2.37847  -0.00002   0.00005   0.00001   0.00006   2.37853
   R29        2.06748  -0.00005  -0.00017   0.00020   0.00002   2.06751
   R30        6.70044   0.00001   0.00202   0.00638   0.00841   6.70885
   R31        2.93398   0.00002  -0.00003   0.00007   0.00004   2.93402
   R32        2.07169  -0.00001   0.00000  -0.00001  -0.00001   2.07167
   R33        2.07152  -0.00001  -0.00001  -0.00001  -0.00002   2.07150
   R34        2.07489   0.00000  -0.00001   0.00000  -0.00001   2.07488
   R35        2.83671   0.00001   0.00005   0.00001   0.00005   2.83677
   R36        2.06987   0.00000   0.00000  -0.00001  -0.00001   2.06986
   R37        2.07698   0.00000   0.00004  -0.00003   0.00002   2.07700
   R38        2.61668  -0.00005  -0.00005  -0.00005  -0.00011   2.61658
   R39        2.65296   0.00007   0.00007   0.00011   0.00018   2.65314
   R40        2.65652   0.00002   0.00016  -0.00001   0.00015   2.65667
   R41        2.04079   0.00001  -0.00002   0.00003   0.00001   2.04080
   R42        2.58808  -0.00004  -0.00005  -0.00004  -0.00009   2.58800
   R43        1.91319   0.00000   0.00000  -0.00001  -0.00001   1.91319
   R44        2.53821   0.00000  -0.00002  -0.00001  -0.00003   2.53817
   R45        2.03590  -0.00001   0.00000  -0.00001  -0.00001   2.03589
   R46        3.94261   0.00004   0.00044   0.00017   0.00061   3.94322
   R47        2.92082   0.00003  -0.00016   0.00011  -0.00005   2.92077
   R48        2.07297  -0.00001   0.00003  -0.00004  -0.00001   2.07297
   R49        2.07296  -0.00001   0.00002  -0.00001   0.00001   2.07297
   R50        2.06930   0.00001   0.00000   0.00001   0.00001   2.06930
   R51        2.84303   0.00002   0.00002   0.00004   0.00005   2.84308
   R52        2.07817  -0.00002   0.00003  -0.00005  -0.00002   2.07815
   R53        2.07829  -0.00001   0.00002  -0.00004  -0.00002   2.07827
   R54        2.61380  -0.00007  -0.00011  -0.00006  -0.00017   2.61363
   R55        2.65217   0.00010   0.00013   0.00014   0.00027   2.65244
   R56        2.65710   0.00001   0.00032  -0.00005   0.00026   2.65736
   R57        2.03523   0.00000   0.00000  -0.00001   0.00000   2.03523
   R58        2.59447  -0.00003  -0.00011  -0.00003  -0.00013   2.59433
   R59        1.91488  -0.00001   0.00000  -0.00001  -0.00002   1.91487
   R60        2.53276  -0.00002  -0.00002  -0.00003  -0.00006   2.53270
   R61        2.03777   0.00000   0.00001   0.00000   0.00001   2.03778
   R62        3.95378   0.00007   0.00042   0.00038   0.00080   3.95458
   R63        3.61879  -0.00005  -0.00030  -0.00025  -0.00055   3.61824
   R64        1.83649   0.00004   0.00001   0.00003   0.00002   1.83651
   R65        2.60250  -0.00008   0.00080  -0.00102  -0.00023   2.60227
    A1        1.92234   0.00000   0.00002  -0.00001   0.00002   1.92236
    A2        1.93527  -0.00001   0.00006  -0.00008  -0.00003   1.93525
    A3        1.94905   0.00001   0.00006   0.00003   0.00009   1.94914
    A4        1.88804   0.00001  -0.00001   0.00002   0.00001   1.88805
    A5        1.87755   0.00000  -0.00002   0.00001  -0.00001   1.87754
    A6        1.88951   0.00000  -0.00012   0.00003  -0.00009   1.88942
    A7        1.95484  -0.00002   0.00019  -0.00005   0.00014   1.95498
    A8        1.91194  -0.00001   0.00001  -0.00008  -0.00007   1.91187
    A9        1.91532   0.00002   0.00012   0.00003   0.00015   1.91547
   A10        1.88221   0.00001   0.00014  -0.00001   0.00013   1.88234
   A11        1.93287   0.00000  -0.00032   0.00007  -0.00026   1.93261
   A12        1.86409   0.00000  -0.00016   0.00005  -0.00011   1.86398
   A13        2.28853   0.00004   0.00038   0.00009   0.00046   2.28900
   A14        2.15586  -0.00004  -0.00030  -0.00013  -0.00043   2.15543
   A15        1.83533   0.00000  -0.00003   0.00000  -0.00003   1.83530
   A16        1.90905   0.00000   0.00002  -0.00002   0.00000   1.90906
   A17        2.23124   0.00002   0.00018   0.00001   0.00019   2.23144
   A18        2.14270  -0.00001  -0.00022   0.00001  -0.00021   2.14249
   A19        1.90026  -0.00001  -0.00001   0.00000   0.00000   1.90026
   A20        2.18887  -0.00001  -0.00005  -0.00004  -0.00010   2.18877
   A21        2.19396   0.00001   0.00006   0.00004   0.00011   2.19407
   A22        1.91483  -0.00001  -0.00007   0.00001  -0.00006   1.91477
   A23        2.16206   0.00002   0.00005   0.00006   0.00011   2.16217
   A24        2.20607  -0.00001   0.00002  -0.00007  -0.00006   2.20601
   A25        1.86512   0.00002   0.00007   0.00002   0.00009   1.86521
   A26        2.08379  -0.00002   0.00019   0.00022   0.00041   2.08420
   A27        2.31949  -0.00001  -0.00034  -0.00024  -0.00058   2.31891
   A28        1.93828  -0.00003   0.00004  -0.00018  -0.00014   1.93814
   A29        1.93464   0.00001  -0.00002  -0.00002  -0.00004   1.93460
   A30        1.93504   0.00002  -0.00003   0.00009   0.00007   1.93510
   A31        1.88089   0.00001  -0.00005   0.00007   0.00002   1.88090
   A32        1.88790   0.00001   0.00000   0.00009   0.00009   1.88799
   A33        1.88505  -0.00001   0.00005  -0.00004   0.00001   1.88506
   A34        1.97962  -0.00004   0.00002  -0.00019  -0.00016   1.97945
   A35        1.91154   0.00002  -0.00009   0.00012   0.00003   1.91157
   A36        1.92110   0.00000  -0.00006  -0.00004  -0.00011   1.92099
   A37        1.88473   0.00001   0.00008   0.00011   0.00019   1.88492
   A38        1.89817   0.00003   0.00020   0.00007   0.00027   1.89844
   A39        1.86487  -0.00002  -0.00016  -0.00006  -0.00021   1.86465
   A40        1.95840   0.00001   0.00033  -0.00005   0.00027   1.95868
   A41        1.92281   0.00001   0.00010   0.00004   0.00014   1.92295
   A42        1.90531   0.00001   0.00015   0.00005   0.00020   1.90550
   A43        1.88184  -0.00001  -0.00031   0.00005  -0.00027   1.88157
   A44        1.89620  -0.00001  -0.00011  -0.00004  -0.00015   1.89605
   A45        1.89818  -0.00001  -0.00017  -0.00005  -0.00022   1.89797
   A46        1.98959   0.00005   0.00010   0.00013   0.00023   1.98982
   A47        2.15283  -0.00003  -0.00023  -0.00006  -0.00028   2.15255
   A48        2.14006  -0.00002   0.00013  -0.00009   0.00004   2.14010
   A49        2.03289   0.00005  -0.00007   0.00027   0.00019   2.03308
   A50        1.50296  -0.00003  -0.00022  -0.00117  -0.00137   1.50158
   A51        1.93327   0.00001   0.00006  -0.00001   0.00005   1.93332
   A52        1.92500   0.00001   0.00000   0.00006   0.00006   1.92506
   A53        1.94904  -0.00001  -0.00005  -0.00002  -0.00007   1.94897
   A54        1.88829   0.00000  -0.00001   0.00001  -0.00001   1.88829
   A55        1.88668   0.00000  -0.00004  -0.00006  -0.00010   1.88657
   A56        1.87951   0.00000   0.00005   0.00002   0.00007   1.87958
   A57        1.95586   0.00000   0.00006   0.00008   0.00013   1.95600
   A58        1.91116  -0.00001   0.00010  -0.00002   0.00008   1.91124
   A59        1.91580   0.00002  -0.00003   0.00004   0.00002   1.91582
   A60        1.88990   0.00001   0.00014   0.00009   0.00023   1.89013
   A61        1.92911  -0.00002  -0.00019  -0.00016  -0.00035   1.92877
   A62        1.85925  -0.00001  -0.00009  -0.00004  -0.00013   1.85912
   A63        2.29863   0.00014   0.00044   0.00036   0.00079   2.29943
   A64        2.14832  -0.00012  -0.00040  -0.00028  -0.00067   2.14765
   A65        1.83347  -0.00001   0.00000  -0.00006  -0.00006   1.83341
   A66        1.91057   0.00001  -0.00001   0.00005   0.00004   1.91062
   A67        2.24992   0.00001   0.00008   0.00003   0.00011   2.25004
   A68        2.12082  -0.00002  -0.00005  -0.00008  -0.00012   2.12070
   A69        1.90107   0.00000   0.00000   0.00001   0.00001   1.90108
   A70        2.18883  -0.00002  -0.00004  -0.00009  -0.00013   2.18870
   A71        2.19298   0.00002   0.00002   0.00010   0.00013   2.19311
   A72        1.91453   0.00000   0.00004   0.00001   0.00005   1.91457
   A73        2.16601   0.00001  -0.00006   0.00005  -0.00001   2.16600
   A74        2.20234  -0.00001   0.00000  -0.00005  -0.00005   2.20229
   A75        1.86497   0.00000  -0.00005  -0.00001  -0.00005   1.86492
   A76        2.13156  -0.00007  -0.00007  -0.00046  -0.00054   2.13102
   A77        2.28416   0.00008   0.00017   0.00048   0.00066   2.28482
   A78        1.94403  -0.00001  -0.00001  -0.00004  -0.00005   1.94399
   A79        1.94271   0.00000   0.00007  -0.00005   0.00002   1.94273
   A80        1.92027   0.00001   0.00010   0.00004   0.00014   1.92041
   A81        1.89645   0.00001  -0.00016   0.00009  -0.00007   1.89638
   A82        1.87875   0.00000   0.00006  -0.00001   0.00005   1.87880
   A83        1.87931  -0.00001  -0.00006  -0.00003  -0.00009   1.87921
   A84        1.95445  -0.00001   0.00011  -0.00006   0.00005   1.95449
   A85        1.90912   0.00000   0.00004  -0.00001   0.00003   1.90916
   A86        1.90928   0.00001   0.00010  -0.00002   0.00008   1.90936
   A87        1.91469   0.00000  -0.00007   0.00004  -0.00003   1.91466
   A88        1.91619   0.00000  -0.00020   0.00004  -0.00016   1.91602
   A89        1.85757   0.00000   0.00002   0.00001   0.00003   1.85761
   A90        2.28115   0.00007   0.00051   0.00011   0.00062   2.28176
   A91        2.17658  -0.00005  -0.00054  -0.00007  -0.00060   2.17598
   A92        1.82546  -0.00002   0.00003  -0.00005  -0.00002   1.82544
   A93        1.92089   0.00002  -0.00003   0.00005   0.00002   1.92092
   A94        2.23679   0.00001   0.00015   0.00004   0.00019   2.23698
   A95        2.12548  -0.00003  -0.00012  -0.00009  -0.00021   2.12527
   A96        1.90379  -0.00001  -0.00001  -0.00002  -0.00003   1.90375
   A97        2.19264  -0.00002  -0.00001  -0.00012  -0.00014   2.19250
   A98        2.18675   0.00003   0.00002   0.00015   0.00017   2.18693
   A99        1.91563   0.00000   0.00009   0.00002   0.00010   1.91573
   A100       2.16703   0.00001   0.00005   0.00000   0.00005   2.16707
   A101       2.20053  -0.00001  -0.00014  -0.00001  -0.00015   2.20038
   A102       1.85901   0.00001  -0.00008   0.00000  -0.00007   1.85894
   A103       2.05402   0.00002  -0.00023  -0.00003  -0.00026   2.05376
   A104       2.36784  -0.00003   0.00030  -0.00005   0.00025   2.36809
   A105       1.87375   0.00004  -0.00023   0.00005  -0.00019   1.87356
   A106       1.78331  -0.00001  -0.00016   0.00007  -0.00010   1.78321
   A107       1.86708  -0.00003   0.00006  -0.00013  -0.00008   1.86700
   A108       1.76439  -0.00005  -0.00039  -0.00003  -0.00041   1.76398
   A109       1.85779   0.00000   0.00015  -0.00006   0.00009   1.85788
   A110       2.28717   0.00005   0.00043   0.00011   0.00055   2.28772
   A111       2.25441  -0.00004  -0.00014   0.00039   0.00030   2.25471
   A112       2.00184   0.00013   0.00074   0.00059   0.00137   2.00320
   A113       1.97271  -0.00009  -0.00019   0.00028   0.00009   1.97280
   A114       1.27300  -0.00001  -0.00094  -0.00251  -0.00348   1.26952
   A115       3.03395  -0.00012  -0.00030  -0.00098  -0.00127   3.03268
    D1        3.10919   0.00000   0.00029   0.00057   0.00086   3.11005
    D2        1.02153   0.00000  -0.00001   0.00067   0.00065   1.02219
    D3       -1.01976   0.00000   0.00010   0.00064   0.00074  -1.01902
    D4        1.01991   0.00000   0.00025   0.00060   0.00086   1.02076
    D5       -1.06775   0.00000  -0.00006   0.00070   0.00065  -1.06710
    D6       -3.10904   0.00000   0.00006   0.00068   0.00073  -3.10831
    D7       -1.08898   0.00000   0.00033   0.00060   0.00092  -1.08806
    D8        3.10655   0.00001   0.00002   0.00070   0.00071   3.10726
    D9        1.06525   0.00000   0.00013   0.00067   0.00080   1.06605
   D10       -1.80997   0.00003   0.00119   0.00028   0.00147  -1.80849
   D11        1.22842   0.00001   0.00202  -0.00045   0.00157   1.22999
   D12        0.29503   0.00001   0.00142   0.00014   0.00156   0.29660
   D13       -2.94977   0.00000   0.00224  -0.00059   0.00166  -2.94811
   D14        2.32890   0.00001   0.00113   0.00023   0.00136   2.33026
   D15       -0.91591   0.00000   0.00196  -0.00050   0.00146  -0.91445
   D16        3.03626  -0.00001   0.00081  -0.00021   0.00060   3.03686
   D17       -0.12614  -0.00001   0.00005  -0.00016  -0.00011  -0.12625
   D18       -0.01623   0.00000   0.00012   0.00042   0.00054  -0.01569
   D19        3.10456   0.00001  -0.00064   0.00048  -0.00017   3.10439
   D20       -3.05297   0.00001  -0.00082   0.00029  -0.00052  -3.05349
   D21        0.10302  -0.00001  -0.00107  -0.00028  -0.00135   0.10167
   D22        0.00813   0.00000  -0.00015  -0.00027  -0.00042   0.00771
   D23       -3.11906  -0.00002  -0.00040  -0.00084  -0.00124  -3.12031
   D24        0.01859   0.00000  -0.00004  -0.00043  -0.00047   0.01812
   D25       -2.96220   0.00000   0.00037  -0.00039  -0.00002  -2.96222
   D26       -3.10347  -0.00001   0.00067  -0.00048   0.00019  -3.10328
   D27        0.19893   0.00000   0.00108  -0.00044   0.00064   0.19957
   D28        0.00332   0.00000   0.00013   0.00001   0.00014   0.00345
   D29       -3.11659   0.00000   0.00003   0.00023   0.00026  -3.11633
   D30        3.13045   0.00002   0.00038   0.00058   0.00097   3.13142
   D31        0.01055   0.00002   0.00029   0.00081   0.00109   0.01164
   D32       -0.01325   0.00000  -0.00005   0.00025   0.00020  -0.01305
   D33        2.93675  -0.00001  -0.00046   0.00027  -0.00019   2.93656
   D34        3.10598   0.00000   0.00005   0.00002   0.00007   3.10605
   D35       -0.22721  -0.00001  -0.00036   0.00004  -0.00032  -0.22753
   D36        1.63329   0.00001  -0.00158   0.00064  -0.00094   1.63236
   D37       -2.80191  -0.00003  -0.00214   0.00065  -0.00149  -2.80339
   D38       -0.35503   0.00000  -0.00167   0.00075  -0.00092  -0.35595
   D39       -1.29758   0.00002  -0.00111   0.00065  -0.00046  -1.29804
   D40        0.55040  -0.00003  -0.00167   0.00066  -0.00101   0.54939
   D41        2.99728   0.00001  -0.00120   0.00076  -0.00044   2.99684
   D42        1.10785   0.00000   0.00011  -0.00043  -0.00032   1.10753
   D43       -3.06856   0.00000   0.00016  -0.00033  -0.00017  -3.06873
   D44       -1.02318  -0.00001  -0.00012  -0.00036  -0.00048  -1.02366
   D45       -0.98247   0.00000   0.00015  -0.00038  -0.00022  -0.98270
   D46        1.12430   0.00001   0.00020  -0.00028  -0.00008   1.12423
   D47       -3.11350   0.00000  -0.00008  -0.00031  -0.00038  -3.11389
   D48       -3.07590   0.00000   0.00012  -0.00038  -0.00026  -3.07616
   D49       -0.96913   0.00001   0.00017  -0.00028  -0.00011  -0.96924
   D50        1.07625   0.00000  -0.00011  -0.00031  -0.00042   1.07584
   D51       -1.02170   0.00001  -0.00024  -0.00039  -0.00063  -1.02233
   D52        1.07515   0.00000  -0.00036  -0.00033  -0.00069   1.07446
   D53       -3.12475   0.00001  -0.00042  -0.00033  -0.00074  -3.12549
   D54        3.13964   0.00000  -0.00020  -0.00049  -0.00069   3.13895
   D55       -1.04669   0.00000  -0.00032  -0.00043  -0.00075  -1.04744
   D56        1.03659   0.00000  -0.00037  -0.00043  -0.00080   1.03579
   D57        1.12203   0.00000  -0.00016  -0.00052  -0.00068   1.12135
   D58       -3.06430  -0.00001  -0.00028  -0.00046  -0.00074  -3.06504
   D59       -0.98102   0.00000  -0.00034  -0.00046  -0.00079  -0.98181
   D60       -1.17640   0.00001  -0.00096   0.00119   0.00023  -1.17616
   D61        1.92590  -0.00001  -0.00098   0.00076  -0.00023   1.92567
   D62        2.98629   0.00000  -0.00107   0.00113   0.00006   2.98636
   D63       -0.19460  -0.00002  -0.00110   0.00070  -0.00040  -0.19499
   D64        0.93191   0.00002  -0.00064   0.00118   0.00055   0.93246
   D65       -2.24898   0.00000  -0.00066   0.00075   0.00009  -2.24889
   D66       -3.03380   0.00000  -0.00116   0.00040  -0.00076  -3.03456
   D67        0.14677   0.00002  -0.00112   0.00083  -0.00030   0.14647
   D68        2.90228   0.00005   0.00084  -0.00001   0.00083   2.90312
   D69       -0.28194   0.00003   0.00081  -0.00047   0.00034  -0.28160
   D70       -2.10217   0.00002   0.00268  -0.00535  -0.00267  -2.10484
   D71        0.90699   0.00001   0.00098   0.00231   0.00326   0.91025
   D72       -1.02878   0.00000  -0.00064   0.00023  -0.00040  -1.02918
   D73        1.06866   0.00001  -0.00035   0.00038   0.00003   1.06870
   D74        3.10393   0.00001  -0.00042   0.00035  -0.00007   3.10386
   D75       -3.11882  -0.00001  -0.00066   0.00019  -0.00047  -3.11929
   D76       -1.02137   0.00001  -0.00037   0.00034  -0.00003  -1.02140
   D77        1.01389   0.00000  -0.00043   0.00031  -0.00013   1.01376
   D78        1.07512  -0.00001  -0.00069   0.00014  -0.00055   1.07457
   D79       -3.11062   0.00000  -0.00040   0.00029  -0.00011  -3.11073
   D80       -1.07536   0.00000  -0.00046   0.00025  -0.00021  -1.07556
   D81        1.76162   0.00000   0.00096  -0.00055   0.00040   1.76202
   D82       -1.28764  -0.00001   0.00027  -0.00096  -0.00070  -1.28834
   D83       -0.34817   0.00000   0.00069  -0.00064   0.00005  -0.34811
   D84        2.88576  -0.00001   0.00000  -0.00105  -0.00105   2.88471
   D85       -2.37862   0.00001   0.00082  -0.00055   0.00027  -2.37835
   D86        0.85531   0.00000   0.00013  -0.00096  -0.00083   0.85448
   D87       -3.04781   0.00002  -0.00032   0.00008  -0.00023  -3.04804
   D88        0.15963   0.00000  -0.00085  -0.00005  -0.00089   0.15873
   D89        0.01371   0.00002   0.00026   0.00043   0.00069   0.01439
   D90       -3.06204   0.00000  -0.00027   0.00030   0.00003  -3.06202
   D91        3.06541   0.00000   0.00051  -0.00020   0.00031   3.06572
   D92       -0.10116   0.00001   0.00003   0.00049   0.00052  -0.10063
   D93       -0.00483  -0.00001  -0.00005  -0.00054  -0.00059  -0.00542
   D94        3.11178  -0.00001  -0.00053   0.00015  -0.00038   3.11140
   D95       -0.01774  -0.00002  -0.00038  -0.00016  -0.00054  -0.01829
   D96        3.05561  -0.00003   0.00058  -0.00006   0.00052   3.05612
   D97        3.06376   0.00000   0.00011  -0.00004   0.00007   3.06383
   D98       -0.14608  -0.00001   0.00107   0.00006   0.00113  -0.14495
   D99       -0.00621   0.00000  -0.00019   0.00046   0.00027  -0.00594
   D100       3.11016   0.00000  -0.00050   0.00042  -0.00007   3.11009
   D101      -3.12275  -0.00001   0.00029  -0.00022   0.00006  -3.12268
   D102      -0.00638  -0.00001  -0.00002  -0.00026  -0.00028  -0.00666
   D103       0.01450   0.00001   0.00035  -0.00019   0.00016   0.01466
   D104      -3.05065   0.00003  -0.00072  -0.00024  -0.00096  -3.05161
   D105      -3.10121   0.00001   0.00066  -0.00015   0.00051  -3.10070
   D106       0.11682   0.00003  -0.00041  -0.00021  -0.00061   0.11621
   D107      -1.18280   0.00001  -0.00167   0.00081  -0.00085  -1.18366
   D108      -3.04414   0.00002  -0.00127   0.00074  -0.00053  -3.04467
   D109       0.81176   0.00000  -0.00165   0.00066  -0.00099   0.81077
   D110       1.87238  -0.00001  -0.00046   0.00090   0.00044   1.87282
   D111       0.01104   0.00001  -0.00006   0.00083   0.00076   0.01180
   D112      -2.41625  -0.00002  -0.00044   0.00075   0.00031  -2.41594
   D113      -1.05751   0.00000   0.00003  -0.00006  -0.00003  -1.05754
   D114       3.09927   0.00000   0.00002  -0.00007  -0.00005   3.09922
   D115       1.07090   0.00000  -0.00008  -0.00007  -0.00015   1.07075
   D116       1.06195   0.00000  -0.00014  -0.00001  -0.00015   1.06181
   D117      -1.06446   0.00000  -0.00015  -0.00001  -0.00016  -1.06462
   D118      -3.09282   0.00000  -0.00025  -0.00002  -0.00027  -3.09309
   D119      -3.13945   0.00000  -0.00010  -0.00005  -0.00016  -3.13960
   D120       1.01733   0.00000  -0.00012  -0.00006  -0.00017   1.01716
   D121      -1.01103   0.00000  -0.00022  -0.00006  -0.00028  -1.01131
   D122       0.03337  -0.00001  -0.00134   0.00005  -0.00129   0.03209
   D123      -3.10611   0.00000  -0.00181   0.00054  -0.00128  -3.10738
   D124       2.15659  -0.00001  -0.00126   0.00003  -0.00123   2.15536
   D125      -0.98289   0.00000  -0.00174   0.00052  -0.00122  -0.98412
   D126      -2.09109   0.00000  -0.00139   0.00009  -0.00131  -2.09239
   D127       1.05262   0.00000  -0.00187   0.00057  -0.00129   1.05132
   D128      -3.13789  -0.00001  -0.00032  -0.00024  -0.00056  -3.13845
   D129       0.01028   0.00000  -0.00042   0.00011  -0.00031   0.00997
   D130       0.00191  -0.00001   0.00008  -0.00065  -0.00057   0.00133
   D131      -3.13311  -0.00001  -0.00002  -0.00030  -0.00032  -3.13343
   D132       3.13865   0.00001   0.00039  -0.00001   0.00038   3.13903
   D133      -0.00226   0.00001   0.00075   0.00020   0.00095  -0.00130
   D134      -0.00129   0.00001   0.00002   0.00037   0.00039  -0.00090
   D135       3.14099   0.00002   0.00038   0.00057   0.00096  -3.14124
   D136      -0.00184   0.00001  -0.00015   0.00070   0.00055  -0.00129
   D137       3.07797   0.00000  -0.00012  -0.00032  -0.00044   3.07754
   D138       3.13367   0.00001  -0.00006   0.00037   0.00032   3.13398
   D139      -0.06970  -0.00001  -0.00003  -0.00064  -0.00067  -0.07037
   D140       0.00019   0.00000  -0.00012   0.00005  -0.00006   0.00013
   D141      -3.13972  -0.00001  -0.00027  -0.00005  -0.00032  -3.14004
   D142       3.14110  -0.00001  -0.00048  -0.00015  -0.00063   3.14047
   D143       0.00118  -0.00001  -0.00064  -0.00025  -0.00088   0.00030
   D144       0.00098  -0.00001   0.00016  -0.00045  -0.00029   0.00069
   D145      -3.06230   0.00001   0.00016   0.00084   0.00099  -3.06131
   D146       3.14086   0.00000   0.00032  -0.00035  -0.00003   3.14083
   D147       0.07757   0.00001   0.00032   0.00094   0.00125   0.07883
   D148      -1.00351   0.00000  -0.00038   0.00031  -0.00007  -1.00358
   D149       0.92841   0.00003  -0.00080   0.00037  -0.00043   0.92798
   D150       3.08537   0.00001  -0.00066   0.00034  -0.00032   3.08504
   D151       2.05329  -0.00002  -0.00037  -0.00109  -0.00145   2.05183
   D152      -2.29799   0.00001  -0.00079  -0.00102  -0.00181  -2.29979
   D153      -0.14103  -0.00001  -0.00065  -0.00105  -0.00170  -0.14273
   D154      -1.53206  -0.00001  -0.00119  -0.00552  -0.00671  -1.53877
   D155       1.23315   0.00000   0.00051  -0.00124  -0.00073   1.23243
   D156       2.75202  -0.00004  -0.00102  -0.00549  -0.00650   2.74552
   D157      -0.76595  -0.00004   0.00068  -0.00121  -0.00052  -0.76647
   D158       0.63093  -0.00001  -0.00097  -0.00547  -0.00644   0.62449
   D159      -2.88704   0.00000   0.00073  -0.00119  -0.00046  -2.88750
   D160       2.13792   0.00005   0.00098   0.00332   0.00425   2.14218
   D161      -0.63234   0.00001  -0.00091  -0.00095  -0.00187  -0.63421
   D162       0.26506  -0.00001  -0.00139   0.00496   0.00356   0.26862
   D163       3.09184   0.00000   0.00001   0.00855   0.00855   3.10040
         Item               Value     Threshold  Converged?
 Maximum Force            0.000136     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.008844     0.001800     NO 
 RMS     Displacement     0.001668     0.001200     NO 
 Predicted change in Energy=-1.178230D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.110946   -2.740851    3.020790
      2          6           0       -2.465831   -3.559663    1.869491
      3          6           0       -1.223889   -2.903890    1.340151
      4          6           0       -0.999312   -2.178439    0.182321
      5          7           0       -0.019989   -2.829369    2.059438
      6          6           0        0.875369   -2.075459    1.347993
      7          7           0        0.306717   -1.655237    0.205035
      8          6           0       -4.597757    0.096432    0.961161
      9          6           0       -4.961144    0.945661   -0.276925
     10          6           0       -4.935529    0.141862   -1.605944
     11          6           0       -3.575343   -0.478559   -1.876113
     12          8           0       -2.598366    0.424860   -2.132464
     13          8           0       -3.357441   -1.717118   -1.823949
     14          6           0       -1.771815    4.115490    2.643735
     15          6           0       -1.703990    4.248291    1.098295
     16          6           0       -0.657125    3.353639    0.500692
     17          6           0       -0.746940    2.129079   -0.139302
     18          7           0        0.719120    3.613084    0.599699
     19          6           0        1.409021    2.569871    0.041759
     20          7           0        0.545266    1.644309   -0.406900
     21          6           0        5.500373    0.185540    2.381419
     22          6           0        6.048822   -0.187181    0.985288
     23          6           0        4.951210   -0.312049   -0.036063
     24          6           0        3.586636   -0.117027    0.077064
     25          7           0        5.146103   -0.678000   -1.377041
     26          6           0        3.932399   -0.695116   -2.018431
     27          7           0        2.960831   -0.358090   -1.158937
     28         30           0        0.872374   -0.245398   -1.229192
     29          1           0       -4.031101   -3.229580    3.362097
     30          1           0       -3.364880   -1.731036    2.686197
     31          1           0       -2.438874   -2.657948    3.885829
     32          1           0       -3.176543   -3.650135    1.041544
     33          1           0       -2.249597   -4.580452    2.215562
     34          1           0       -1.677367   -2.024942   -0.647364
     35          1           0        0.158352   -3.272422    2.952038
     36          1           0        1.885384   -1.881661    1.668286
     37          1           0       -3.566098   -0.273257    0.896679
     38          1           0       -5.260942   -0.774270    1.045939
     39          1           0       -4.693130    0.686793    1.882310
     40          1           0       -5.969368    1.363579   -0.152398
     41          1           0       -4.272218    1.797340   -0.365361
     42          1           0       -5.672055   -0.667718   -1.571958
     43          1           0       -5.186481    0.812097   -2.437338
     44          1           0       -1.995027    3.082666    2.935777
     45          1           0       -2.559230    4.762885    3.046843
     46          1           0       -0.825171    4.406827    3.117594
     47          1           0       -2.673620    3.979933    0.665244
     48          1           0       -1.517982    5.295978    0.823028
     49          1           0       -1.628128    1.598964   -0.469099
     50          1           0        1.131506    4.447442    0.998158
     51          1           0        2.482639    2.529702   -0.038266
     52          1           0        4.977161    1.149480    2.361303
     53          1           0        4.810364   -0.580465    2.756201
     54          1           0        6.324257    0.269906    3.097788
     55          1           0        6.602905   -1.134772    1.051802
     56          1           0        6.773085    0.574689    0.662027
     57          1           0        3.026733    0.180505    0.947641
     58          1           0        6.038007   -0.896269   -1.805586
     59          1           0        3.800769   -0.946300   -3.058823
     60          8           0       -0.348271   -0.417858   -2.694226
     61          1           0       -0.296121   -0.998436   -3.471839
     62          1           0       -1.627375    0.021070   -2.434350
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1729086      0.0966440      0.0852576
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.1773624684 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75900.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000138   -0.000057   -0.000069 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753486     A.U. after    8 cycles
            NFock=  8  Conv=0.60D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20121 LenP2D=   75900.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000014862   -0.000022518   -0.000015556
      3        6          -0.000023455    0.000009603   -0.000001676
      4        6           0.000013580   -0.000024293   -0.000019294
      5        7           0.000063562   -0.000028777   -0.000042707
      6        6          -0.000048962   -0.000017627    0.000050334
      7        7           0.000026197    0.000071670   -0.000026300
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000010014    0.000040701    0.000016805
     10        6          -0.000001946   -0.000037379   -0.000053896
     11        6           0.000027198    0.000028068    0.000015332
     12        8          -0.000000307   -0.000217297    0.000084273
     13        8          -0.000017718    0.000045571    0.000009852
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000025004    0.000023264    0.000003106
     16        6          -0.000086111   -0.000032961   -0.000050766
     17        6           0.000027143   -0.000035684    0.000055259
     18        7           0.000064460   -0.000006685    0.000019274
     19        6          -0.000022410    0.000030388    0.000029469
     20        7           0.000065522    0.000073821   -0.000108211
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000022564   -0.000016551   -0.000030239
     23        6           0.000000706   -0.000018553    0.000039818
     24        6           0.000005995    0.000002578   -0.000056547
     25        7          -0.000005071    0.000014837   -0.000054376
     26        6          -0.000026925   -0.000016706   -0.000012281
     27        7           0.000047375    0.000031307    0.000113092
     28       30          -0.000056654   -0.000094684    0.000022401
     29        1           0.000004297    0.000000245   -0.000002699
     30        1          -0.000001096    0.000002658   -0.000009132
     31        1          -0.000000106   -0.000000009   -0.000005571
     32        1          -0.000001703    0.000005410    0.000002527
     33        1          -0.000005132    0.000013282    0.000003654
     34        1          -0.000004511   -0.000007140   -0.000008391
     35        1          -0.000007433    0.000007437    0.000004570
     36        1           0.000004443   -0.000002447   -0.000011293
     37        1          -0.000008647    0.000008597   -0.000006911
     38        1          -0.000000787    0.000001143    0.000004044
     39        1          -0.000003981   -0.000007905   -0.000000008
     40        1           0.000011411   -0.000000178   -0.000008462
     41        1          -0.000003247   -0.000004852   -0.000002409
     42        1           0.000002595    0.000010242    0.000006920
     43        1          -0.000002253    0.000002022    0.000005913
     44        1           0.000002958   -0.000001203   -0.000002456
     45        1           0.000002692   -0.000001946   -0.000003839
     46        1           0.000001722   -0.000000583   -0.000001010
     47        1          -0.000003689    0.000002358    0.000008013
     48        1           0.000002650   -0.000001760   -0.000002810
     49        1          -0.000005389    0.000003633   -0.000013313
     50        1          -0.000009751   -0.000005268    0.000015774
     51        1          -0.000000867   -0.000001126   -0.000014913
     52        1           0.000010837   -0.000005046   -0.000003549
     53        1           0.000008831   -0.000001785   -0.000002712
     54        1           0.000001851   -0.000001372    0.000001507
     55        1          -0.000004252    0.000008087    0.000003668
     56        1          -0.000005044   -0.000002961    0.000003799
     57        1          -0.000000665    0.000012065   -0.000002176
     58        1           0.000004534    0.000001206    0.000013655
     59        1           0.000002200    0.000005957   -0.000000771
     60        8          -0.000107190   -0.000059209    0.000208522
     61        1           0.000021545    0.000029390   -0.000025815
     62        1           0.000028470    0.000183290   -0.000224712
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000224712 RMS     0.000041503

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000095047 RMS     0.000016758
 Search for a local minimum.
 Step number  38 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38
 DE= -1.27D-06 DEPred=-1.18D-06 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 2.07D-02 DXNew= 2.8275D+00 6.2147D-02
 Trust test= 1.08D+00 RLast= 2.07D-02 DXMaxT set to 1.68D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00022   0.00084   0.00186   0.00199   0.00224
     Eigenvalues ---    0.00243   0.00245   0.00251   0.00396   0.00489
     Eigenvalues ---    0.00722   0.00861   0.00924   0.01106   0.01381
     Eigenvalues ---    0.01425   0.01492   0.01634   0.01819   0.01832
     Eigenvalues ---    0.01876   0.01904   0.01980   0.02004   0.02032
     Eigenvalues ---    0.02176   0.02234   0.02273   0.02379   0.02498
     Eigenvalues ---    0.02597   0.02754   0.03282   0.03316   0.03716
     Eigenvalues ---    0.03880   0.03985   0.04118   0.04166   0.04184
     Eigenvalues ---    0.04455   0.04614   0.04796   0.04882   0.05181
     Eigenvalues ---    0.05348   0.05352   0.05365   0.05383   0.05399
     Eigenvalues ---    0.05446   0.05466   0.05515   0.05525   0.05541
     Eigenvalues ---    0.05550   0.05964   0.07515   0.08455   0.09094
     Eigenvalues ---    0.09238   0.09303   0.09398   0.09460   0.10247
     Eigenvalues ---    0.10942   0.11309   0.12199   0.12494   0.12691
     Eigenvalues ---    0.12728   0.12840   0.13078   0.13749   0.14961
     Eigenvalues ---    0.15225   0.15642   0.15842   0.15926   0.15963
     Eigenvalues ---    0.15978   0.15991   0.15996   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16003   0.16004   0.16007   0.16012
     Eigenvalues ---    0.16022   0.16033   0.16052   0.16058   0.16094
     Eigenvalues ---    0.16178   0.16228   0.17172   0.17413   0.20382
     Eigenvalues ---    0.21140   0.21763   0.22090   0.22275   0.22723
     Eigenvalues ---    0.22812   0.23002   0.23102   0.23297   0.23505
     Eigenvalues ---    0.23547   0.24135   0.24702   0.25435   0.26370
     Eigenvalues ---    0.26650   0.27195   0.27557   0.27684   0.28541
     Eigenvalues ---    0.29551   0.30686   0.31860   0.32057   0.32687
     Eigenvalues ---    0.33822   0.33863   0.33902   0.33927   0.33945
     Eigenvalues ---    0.33982   0.34008   0.34024   0.34057   0.34100
     Eigenvalues ---    0.34134   0.34157   0.34223   0.34234   0.34273
     Eigenvalues ---    0.34292   0.34323   0.34358   0.34370   0.34404
     Eigenvalues ---    0.34456   0.35151   0.35653   0.36093   0.36209
     Eigenvalues ---    0.36357   0.36414   0.36470   0.39237   0.39851
     Eigenvalues ---    0.40150   0.42785   0.42914   0.43177   0.44983
     Eigenvalues ---    0.45483   0.45561   0.45591   0.45640   0.45741
     Eigenvalues ---    0.46386   0.49801   0.50036   0.50159   0.54189
     Eigenvalues ---    0.54522   0.55397   0.57556   0.704251000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-2.63078408D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27819   -0.08307   -0.32830    0.06309    0.07009
 Iteration  1 RMS(Cart)=  0.00106966 RMS(Int)=  0.00000305
 Iteration  2 RMS(Cart)=  0.00000113 RMS(Int)=  0.00000294
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000294
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00002   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00003   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309  -0.00002   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00002   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605  -0.00002   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00001   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476  -0.00001   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00004   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00003   0.00000   0.00000   0.00000   4.33660
    R1        2.93493   0.00003  -0.00005   0.00009   0.00004   2.93497
    R2        2.07184   0.00000   0.00000  -0.00001   0.00000   2.07184
    R3        2.06678   0.00001  -0.00001   0.00000  -0.00001   2.06676
    R4        2.07599   0.00000   0.00001  -0.00001   0.00001   2.07600
    R5        2.83627  -0.00001   0.00000   0.00002   0.00002   2.83628
    R6        2.06905   0.00000   0.00002   0.00000   0.00002   2.06907
    R7        2.07744  -0.00001   0.00000  -0.00001  -0.00001   2.07743
    R8        2.61663  -0.00001  -0.00003   0.00002  -0.00001   2.61661
    R9        2.65391   0.00001   0.00011   0.00002   0.00013   2.65403
   R10        2.65906   0.00000  -0.00003   0.00003   0.00000   2.65906
   R11        2.04554   0.00001   0.00001   0.00000   0.00001   2.04555
   R12        2.58844  -0.00004  -0.00001  -0.00005  -0.00006   2.58838
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53977   0.00001   0.00001   0.00003   0.00004   2.53981
   R15        2.03554   0.00000   0.00000   0.00000   0.00000   2.03553
   R16        3.94795  -0.00006  -0.00010  -0.00030  -0.00040   3.94756
   R17        2.91906   0.00003   0.00007   0.00000   0.00007   2.91913
   R18        2.07453  -0.00001  -0.00003  -0.00001  -0.00004   2.07449
   R19        2.07451   0.00000   0.00000   0.00001   0.00001   2.07451
   R20        2.07538   0.00000   0.00000   0.00000  -0.00001   2.07537
   R21        2.93550   0.00003  -0.00017   0.00002  -0.00015   2.93535
   R22        2.07584  -0.00001   0.00000   0.00000   0.00000   2.07584
   R23        2.07680  -0.00001   0.00002  -0.00001   0.00001   2.07682
   R24        2.87090  -0.00001   0.00002  -0.00002   0.00000   2.87090
   R25        2.06927  -0.00001   0.00001  -0.00001   0.00000   2.06927
   R26        2.07303   0.00000   0.00003   0.00001   0.00004   2.07306
   R27        2.56082  -0.00006  -0.00009  -0.00008  -0.00018   2.56063
   R28        2.37853  -0.00005   0.00001  -0.00002  -0.00002   2.37851
   R29        2.06751  -0.00005  -0.00011   0.00003  -0.00008   2.06743
   R30        6.70885   0.00001   0.00109   0.00510   0.00619   6.71505
   R31        2.93402   0.00000   0.00000  -0.00001  -0.00002   2.93400
   R32        2.07167   0.00000  -0.00001   0.00001   0.00000   2.07168
   R33        2.07150   0.00000  -0.00001   0.00000  -0.00001   2.07149
   R34        2.07488   0.00000   0.00000   0.00001   0.00001   2.07489
   R35        2.83677   0.00000   0.00003   0.00000   0.00003   2.83680
   R36        2.06986   0.00000   0.00000   0.00000   0.00000   2.06986
   R37        2.07700   0.00000   0.00002   0.00001   0.00003   2.07703
   R38        2.61658  -0.00001  -0.00006   0.00000  -0.00007   2.61651
   R39        2.65314   0.00004   0.00013   0.00009   0.00022   2.65336
   R40        2.65667   0.00000   0.00008   0.00001   0.00009   2.65676
   R41        2.04080   0.00001   0.00001   0.00001   0.00002   2.04082
   R42        2.58800  -0.00002  -0.00005  -0.00002  -0.00007   2.58793
   R43        1.91319   0.00000   0.00000   0.00000   0.00000   1.91318
   R44        2.53817   0.00001  -0.00001   0.00000  -0.00001   2.53816
   R45        2.03589   0.00000  -0.00001   0.00001   0.00000   2.03589
   R46        3.94322   0.00000   0.00025   0.00001   0.00026   3.94348
   R47        2.92077   0.00003  -0.00004   0.00003  -0.00001   2.92076
   R48        2.07297  -0.00001   0.00000  -0.00001   0.00000   2.07296
   R49        2.07297   0.00000   0.00001   0.00000   0.00001   2.07297
   R50        2.06930   0.00000   0.00001   0.00000   0.00001   2.06931
   R51        2.84308   0.00000   0.00002  -0.00003  -0.00001   2.84307
   R52        2.07815  -0.00001  -0.00001   0.00000   0.00000   2.07815
   R53        2.07827  -0.00001  -0.00001   0.00000  -0.00001   2.07826
   R54        2.61363  -0.00001  -0.00010   0.00002  -0.00008   2.61355
   R55        2.65244   0.00003   0.00017   0.00003   0.00020   2.65264
   R56        2.65736  -0.00005   0.00013  -0.00006   0.00008   2.65744
   R57        2.03523   0.00000   0.00000   0.00001   0.00001   2.03524
   R58        2.59433   0.00000  -0.00006   0.00000  -0.00006   2.59428
   R59        1.91487   0.00000  -0.00001   0.00000   0.00000   1.91486
   R60        2.53270   0.00000  -0.00002   0.00001  -0.00001   2.53269
   R61        2.03778   0.00000   0.00001   0.00000   0.00001   2.03779
   R62        3.95458   0.00002   0.00048   0.00016   0.00064   3.95522
   R63        3.61824  -0.00001  -0.00024   0.00000  -0.00024   3.61800
   R64        1.83651   0.00001   0.00001  -0.00005  -0.00004   1.83646
   R65        2.60227  -0.00007   0.00016  -0.00051  -0.00035   2.60192
    A1        1.92236   0.00000   0.00002   0.00001   0.00003   1.92238
    A2        1.93525  -0.00001  -0.00003  -0.00005  -0.00007   1.93518
    A3        1.94914   0.00000   0.00006  -0.00001   0.00004   1.94918
    A4        1.88805   0.00000   0.00001   0.00002   0.00002   1.88807
    A5        1.87754   0.00000   0.00000   0.00003   0.00002   1.87756
    A6        1.88942   0.00001  -0.00005   0.00002  -0.00004   1.88939
    A7        1.95498  -0.00002   0.00008  -0.00006   0.00002   1.95500
    A8        1.91187   0.00000  -0.00006  -0.00003  -0.00008   1.91179
    A9        1.91547   0.00001   0.00010  -0.00003   0.00006   1.91553
   A10        1.88234   0.00001   0.00007   0.00003   0.00010   1.88244
   A11        1.93261   0.00001  -0.00015   0.00004  -0.00011   1.93250
   A12        1.86398   0.00000  -0.00005   0.00006   0.00001   1.86399
   A13        2.28900   0.00000   0.00025   0.00004   0.00029   2.28928
   A14        2.15543   0.00000  -0.00021  -0.00004  -0.00024   2.15519
   A15        1.83530   0.00000  -0.00003   0.00000  -0.00003   1.83527
   A16        1.90906   0.00000   0.00002   0.00000   0.00002   1.90907
   A17        2.23144   0.00000   0.00007  -0.00003   0.00003   2.23147
   A18        2.14249   0.00001  -0.00009   0.00004  -0.00005   2.14243
   A19        1.90026   0.00000   0.00000   0.00000   0.00000   1.90026
   A20        2.18877   0.00000  -0.00006  -0.00002  -0.00008   2.18869
   A21        2.19407   0.00000   0.00006   0.00003   0.00009   2.19416
   A22        1.91477   0.00001  -0.00002   0.00003   0.00001   1.91478
   A23        2.16217   0.00000   0.00007   0.00002   0.00008   2.16225
   A24        2.20601  -0.00001  -0.00004  -0.00005  -0.00009   2.20592
   A25        1.86521   0.00000   0.00003  -0.00003   0.00000   1.86522
   A26        2.08420  -0.00003   0.00000   0.00017   0.00017   2.08437
   A27        2.31891   0.00003  -0.00003  -0.00008  -0.00011   2.31881
   A28        1.93814  -0.00001  -0.00009  -0.00003  -0.00012   1.93802
   A29        1.93460   0.00000  -0.00002  -0.00003  -0.00004   1.93455
   A30        1.93510   0.00001   0.00003   0.00002   0.00005   1.93515
   A31        1.88090   0.00000   0.00002   0.00003   0.00005   1.88095
   A32        1.88799   0.00000   0.00004   0.00001   0.00005   1.88804
   A33        1.88506  -0.00001   0.00001   0.00000   0.00001   1.88508
   A34        1.97945  -0.00002  -0.00009  -0.00011  -0.00020   1.97925
   A35        1.91157   0.00001   0.00004   0.00005   0.00009   1.91166
   A36        1.92099   0.00001  -0.00009   0.00001  -0.00008   1.92091
   A37        1.88492   0.00000   0.00008   0.00002   0.00009   1.88501
   A38        1.89844   0.00001   0.00016  -0.00004   0.00012   1.89856
   A39        1.86465   0.00000  -0.00010   0.00009  -0.00001   1.86465
   A40        1.95868  -0.00003   0.00012  -0.00011   0.00001   1.95868
   A41        1.92295   0.00000   0.00005  -0.00005   0.00001   1.92296
   A42        1.90550   0.00000   0.00012  -0.00001   0.00010   1.90560
   A43        1.88157   0.00001  -0.00018   0.00005  -0.00012   1.88145
   A44        1.89605   0.00001  -0.00002   0.00007   0.00006   1.89610
   A45        1.89797   0.00000  -0.00010   0.00005  -0.00005   1.89792
   A46        1.98982   0.00001   0.00014  -0.00003   0.00011   1.98993
   A47        2.15255   0.00001  -0.00014   0.00002  -0.00012   2.15243
   A48        2.14010  -0.00002   0.00001   0.00000   0.00001   2.14012
   A49        2.03308   0.00005   0.00017   0.00034   0.00051   2.03359
   A50        1.50158  -0.00002  -0.00021  -0.00094  -0.00114   1.50044
   A51        1.93332   0.00000   0.00002  -0.00003   0.00000   1.93332
   A52        1.92506   0.00000   0.00002  -0.00002   0.00000   1.92506
   A53        1.94897   0.00000  -0.00004   0.00001  -0.00003   1.94894
   A54        1.88829   0.00000   0.00000   0.00002   0.00002   1.88831
   A55        1.88657   0.00000  -0.00005   0.00002  -0.00003   1.88655
   A56        1.87958   0.00000   0.00004   0.00000   0.00004   1.87962
   A57        1.95600  -0.00001   0.00002   0.00001   0.00002   1.95602
   A58        1.91124  -0.00001   0.00003  -0.00004   0.00000   1.91124
   A59        1.91582   0.00001   0.00001   0.00000   0.00001   1.91583
   A60        1.89013   0.00001   0.00016   0.00004   0.00020   1.89034
   A61        1.92877   0.00000  -0.00018  -0.00003  -0.00021   1.92856
   A62        1.85912   0.00000  -0.00005   0.00002  -0.00003   1.85909
   A63        2.29943   0.00005   0.00049   0.00016   0.00065   2.30008
   A64        2.14765  -0.00004  -0.00045  -0.00014  -0.00059   2.14706
   A65        1.83341  -0.00001  -0.00003  -0.00002  -0.00005   1.83336
   A66        1.91062   0.00000   0.00003   0.00000   0.00003   1.91064
   A67        2.25004   0.00000   0.00010  -0.00001   0.00009   2.25013
   A68        2.12070   0.00000  -0.00013   0.00000  -0.00013   2.12058
   A69        1.90108   0.00000   0.00000   0.00000   0.00000   1.90109
   A70        2.18870  -0.00001  -0.00009  -0.00005  -0.00014   2.18856
   A71        2.19311   0.00001   0.00008   0.00005   0.00013   2.19325
   A72        1.91457   0.00000   0.00003  -0.00001   0.00002   1.91459
   A73        2.16600   0.00001   0.00002   0.00004   0.00006   2.16606
   A74        2.20229  -0.00001  -0.00005  -0.00003  -0.00008   2.20222
   A75        1.86492   0.00001  -0.00002   0.00002   0.00000   1.86492
   A76        2.13102  -0.00005  -0.00016  -0.00037  -0.00052   2.13050
   A77        2.28482   0.00004   0.00012   0.00033   0.00046   2.28529
   A78        1.94399   0.00000  -0.00003  -0.00003  -0.00006   1.94393
   A79        1.94273   0.00000   0.00001  -0.00002  -0.00001   1.94272
   A80        1.92041   0.00000   0.00007  -0.00002   0.00004   1.92045
   A81        1.89638   0.00001  -0.00003   0.00006   0.00003   1.89641
   A82        1.87880   0.00000   0.00002   0.00001   0.00003   1.87883
   A83        1.87921   0.00000  -0.00004   0.00001  -0.00003   1.87918
   A84        1.95449  -0.00002  -0.00002  -0.00008  -0.00010   1.95440
   A85        1.90916   0.00000   0.00003  -0.00003   0.00000   1.90916
   A86        1.90936   0.00001   0.00003   0.00001   0.00004   1.90941
   A87        1.91466   0.00001   0.00001   0.00002   0.00002   1.91468
   A88        1.91602   0.00001  -0.00010   0.00004  -0.00006   1.91597
   A89        1.85761   0.00000   0.00005   0.00004   0.00009   1.85770
   A90        2.28176  -0.00001   0.00033  -0.00003   0.00030   2.28206
   A91        2.17598   0.00002  -0.00033   0.00004  -0.00028   2.17570
   A92        1.82544  -0.00001   0.00000  -0.00001  -0.00001   1.82543
   A93        1.92092   0.00001   0.00001   0.00001   0.00003   1.92094
   A94        2.23698   0.00000   0.00010  -0.00002   0.00008   2.23706
   A95        2.12527  -0.00001  -0.00012   0.00001  -0.00010   2.12516
   A96        1.90375  -0.00001  -0.00003  -0.00002  -0.00005   1.90370
   A97        2.19250  -0.00001  -0.00008  -0.00005  -0.00013   2.19237
   A98        2.18693   0.00002   0.00011   0.00007   0.00018   2.18711
   A99        1.91573  -0.00001   0.00006   0.00001   0.00007   1.91579
   A100       2.16707   0.00000   0.00004  -0.00002   0.00001   2.16709
   A101       2.20038   0.00000  -0.00010   0.00002  -0.00008   2.20030
   A102       1.85894   0.00001  -0.00004   0.00001  -0.00003   1.85891
   A103       2.05376   0.00004  -0.00001   0.00011   0.00010   2.05386
   A104       2.36809  -0.00006   0.00003  -0.00013  -0.00009   2.36800
   A105       1.87356   0.00005   0.00021   0.00026   0.00046   1.87403
   A106       1.78321   0.00000  -0.00006   0.00002  -0.00004   1.78317
   A107       1.86700  -0.00003   0.00003  -0.00004  -0.00001   1.86699
   A108       1.76398  -0.00004  -0.00040  -0.00012  -0.00052   1.76346
   A109       1.85788  -0.00001  -0.00004  -0.00014  -0.00018   1.85770
   A110       2.28772   0.00003   0.00028   0.00009   0.00037   2.28809
   A111       2.25471  -0.00004  -0.00008   0.00017   0.00011   2.25483
   A112       2.00320   0.00010   0.00065   0.00045   0.00113   2.00433
   A113       1.97280  -0.00005  -0.00042   0.00027  -0.00014   1.97266
   A114       1.26952  -0.00001  -0.00038  -0.00193  -0.00232   1.26720
   A115       3.03268  -0.00005  -0.00039  -0.00048  -0.00087   3.03182
    D1        3.11005   0.00000   0.00049   0.00015   0.00064   3.11070
    D2        1.02219   0.00000   0.00039   0.00017   0.00056   1.02275
    D3       -1.01902   0.00000   0.00043   0.00013   0.00056  -1.01846
    D4        1.02076   0.00000   0.00049   0.00016   0.00065   1.02141
    D5       -1.06710   0.00000   0.00039   0.00018   0.00057  -1.06654
    D6       -3.10831   0.00000   0.00043   0.00014   0.00056  -3.10774
    D7       -1.08806   0.00000   0.00054   0.00018   0.00071  -1.08735
    D8        3.10726   0.00000   0.00044   0.00020   0.00063   3.10789
    D9        1.06605   0.00000   0.00047   0.00016   0.00063   1.06669
   D10       -1.80849   0.00001   0.00113   0.00024   0.00137  -1.80712
   D11        1.22999   0.00001   0.00133   0.00026   0.00160   1.23158
   D12        0.29660   0.00000   0.00116   0.00019   0.00135   0.29794
   D13       -2.94811   0.00000   0.00136   0.00021   0.00157  -2.94654
   D14        2.33026   0.00001   0.00106   0.00029   0.00135   2.33161
   D15       -0.91445   0.00001   0.00126   0.00032   0.00158  -0.91287
   D16        3.03686  -0.00003   0.00014  -0.00051  -0.00037   3.03648
   D17       -0.12625  -0.00001  -0.00019  -0.00031  -0.00050  -0.12674
   D18       -0.01569  -0.00003  -0.00002  -0.00053  -0.00055  -0.01624
   D19        3.10439  -0.00001  -0.00035  -0.00033  -0.00068   3.10372
   D20       -3.05349   0.00002  -0.00020   0.00053   0.00033  -3.05317
   D21        0.10167   0.00000  -0.00074   0.00003  -0.00071   0.10096
   D22        0.00771   0.00002  -0.00002   0.00055   0.00053   0.00824
   D23       -3.12031   0.00000  -0.00056   0.00005  -0.00051  -3.12082
   D24        0.01812   0.00002   0.00006   0.00032   0.00038   0.01850
   D25       -2.96222   0.00001   0.00007   0.00000   0.00006  -2.96215
   D26       -3.10328   0.00000   0.00037   0.00013   0.00050  -3.10278
   D27        0.19957  -0.00001   0.00037  -0.00019   0.00018   0.19975
   D28        0.00345  -0.00001   0.00007  -0.00037  -0.00031   0.00314
   D29       -3.11633  -0.00001   0.00011  -0.00001   0.00010  -3.11622
   D30        3.13142   0.00001   0.00061   0.00012   0.00073   3.13215
   D31        0.01164   0.00001   0.00065   0.00049   0.00114   0.01278
   D32       -0.01305   0.00000  -0.00008   0.00004  -0.00004  -0.01309
   D33        2.93656   0.00000  -0.00008   0.00045   0.00038   2.93693
   D34        3.10605  -0.00001  -0.00013  -0.00034  -0.00046   3.10559
   D35       -0.22753   0.00000  -0.00012   0.00008  -0.00005  -0.22758
   D36        1.63236   0.00001  -0.00068   0.00073   0.00005   1.63241
   D37       -2.80339  -0.00001  -0.00108   0.00069  -0.00039  -2.80378
   D38       -0.35595   0.00001  -0.00074   0.00079   0.00005  -0.35590
   D39       -1.29804   0.00001  -0.00068   0.00029  -0.00039  -1.29843
   D40        0.54939  -0.00002  -0.00108   0.00025  -0.00083   0.54857
   D41        2.99684   0.00000  -0.00075   0.00035  -0.00040   2.99644
   D42        1.10753   0.00000   0.00013   0.00036   0.00049   1.10802
   D43       -3.06873   0.00000   0.00020   0.00034   0.00054  -3.06819
   D44       -1.02366   0.00000   0.00005   0.00049   0.00054  -1.02312
   D45       -0.98270   0.00000   0.00017   0.00036   0.00053  -0.98217
   D46        1.12423   0.00000   0.00024   0.00034   0.00058   1.12481
   D47       -3.11389   0.00000   0.00009   0.00049   0.00058  -3.11331
   D48       -3.07616   0.00000   0.00015   0.00036   0.00051  -3.07565
   D49       -0.96924   0.00000   0.00021   0.00035   0.00056  -0.96868
   D50        1.07584   0.00000   0.00007   0.00049   0.00056   1.07639
   D51       -1.02233   0.00000   0.00003   0.00037   0.00040  -1.02193
   D52        1.07446   0.00000  -0.00009   0.00033   0.00025   1.07471
   D53       -3.12549   0.00000  -0.00011   0.00036   0.00026  -3.12524
   D54        3.13895   0.00000  -0.00002   0.00037   0.00035   3.13930
   D55       -1.04744   0.00000  -0.00013   0.00033   0.00020  -1.04724
   D56        1.03579   0.00000  -0.00015   0.00036   0.00021   1.03599
   D57        1.12135   0.00000  -0.00003   0.00027   0.00024   1.12159
   D58       -3.06504   0.00000  -0.00014   0.00023   0.00009  -3.06495
   D59       -0.98181   0.00000  -0.00016   0.00026   0.00010  -0.98171
   D60       -1.17616   0.00000  -0.00033   0.00016  -0.00017  -1.17633
   D61        1.92567   0.00000  -0.00018   0.00018   0.00000   1.92568
   D62        2.98636   0.00001  -0.00035   0.00025  -0.00010   2.98626
   D63       -0.19499   0.00001  -0.00019   0.00027   0.00008  -0.19492
   D64        0.93246  -0.00001  -0.00013   0.00012   0.00000   0.93246
   D65       -2.24889   0.00000   0.00003   0.00014   0.00017  -2.24872
   D66       -3.03456   0.00001  -0.00042   0.00040  -0.00003  -3.03459
   D67        0.14647   0.00001  -0.00058   0.00038  -0.00020   0.14627
   D68        2.90312   0.00001   0.00036  -0.00026   0.00010   2.90321
   D69       -0.28160   0.00001   0.00053  -0.00024   0.00029  -0.28131
   D70       -2.10484   0.00002   0.00228  -0.00215   0.00013  -2.10471
   D71        0.91025   0.00002   0.00053   0.00184   0.00237   0.91262
   D72       -1.02918   0.00000  -0.00034   0.00007  -0.00027  -1.02945
   D73        1.06870   0.00000  -0.00010   0.00010   0.00000   1.06870
   D74        3.10386   0.00000  -0.00014   0.00011  -0.00003   3.10384
   D75       -3.11929   0.00000  -0.00037   0.00008  -0.00029  -3.11958
   D76       -1.02140   0.00000  -0.00014   0.00011  -0.00003  -1.02143
   D77        1.01376   0.00000  -0.00017   0.00012  -0.00005   1.01371
   D78        1.07457   0.00000  -0.00041   0.00008  -0.00032   1.07425
   D79       -3.11073   0.00000  -0.00017   0.00012  -0.00005  -3.11078
   D80       -1.07556   0.00000  -0.00020   0.00012  -0.00008  -1.07564
   D81        1.76202  -0.00001   0.00037   0.00026   0.00062   1.76264
   D82       -1.28834   0.00000   0.00021   0.00023   0.00043  -1.28791
   D83       -0.34811   0.00000   0.00020   0.00027   0.00047  -0.34764
   D84        2.88471   0.00001   0.00004   0.00024   0.00028   2.88500
   D85       -2.37835  -0.00001   0.00027   0.00023   0.00050  -2.37785
   D86        0.85448   0.00000   0.00011   0.00020   0.00031   0.85479
   D87       -3.04804   0.00000  -0.00042   0.00005  -0.00037  -3.04841
   D88        0.15873   0.00001  -0.00041   0.00015  -0.00026   0.15847
   D89        0.01439  -0.00001  -0.00030   0.00007  -0.00024   0.01416
   D90       -3.06202   0.00000  -0.00030   0.00017  -0.00013  -3.06214
   D91        3.06572   0.00001   0.00033   0.00007   0.00040   3.06612
   D92       -0.10063   0.00001   0.00024   0.00023   0.00047  -0.10017
   D93       -0.00542   0.00001   0.00018   0.00004   0.00021  -0.00521
   D94        3.11140   0.00001   0.00008   0.00020   0.00028   3.11168
   D95       -0.01829   0.00000   0.00032  -0.00015   0.00017  -0.01811
   D96        3.05612  -0.00001  -0.00016  -0.00042  -0.00057   3.05555
   D97        3.06383   0.00000   0.00033  -0.00024   0.00009   3.06391
   D98       -0.14495  -0.00002  -0.00015  -0.00051  -0.00066  -0.14561
   D99       -0.00594  -0.00001   0.00002  -0.00013  -0.00011  -0.00605
   D100       3.11009   0.00000  -0.00023   0.00002  -0.00021   3.10988
   D101      -3.12268  -0.00001   0.00012  -0.00029  -0.00018  -3.12286
   D102      -0.00666   0.00000  -0.00013  -0.00014  -0.00028  -0.00693
   D103       0.01466   0.00000  -0.00021   0.00017  -0.00004   0.01463
   D104      -3.05161   0.00003   0.00034   0.00051   0.00086  -3.05075
   D105      -3.10070   0.00000   0.00005   0.00002   0.00006  -3.10064
   D106       0.11621   0.00002   0.00059   0.00036   0.00096   0.11717
   D107      -1.18366   0.00002  -0.00023   0.00021  -0.00001  -1.18367
   D108      -3.04467   0.00002  -0.00007   0.00016   0.00009  -3.04458
   D109       0.81077   0.00000  -0.00011   0.00022   0.00011   0.81087
   D110       1.87282   0.00000  -0.00084  -0.00015  -0.00099   1.87183
   D111       0.01180   0.00000  -0.00068  -0.00021  -0.00089   0.01092
   D112      -2.41594  -0.00002  -0.00073  -0.00015  -0.00088  -2.41682
   D113      -1.05754   0.00000  -0.00012  -0.00006  -0.00019  -1.05773
   D114       3.09922   0.00000  -0.00014  -0.00002  -0.00016   3.09906
   D115       1.07075   0.00000  -0.00023  -0.00006  -0.00029   1.07046
   D116       1.06181   0.00000  -0.00017  -0.00003  -0.00020   1.06161
   D117      -1.06462   0.00000  -0.00019   0.00002  -0.00017  -1.06479
   D118      -3.09309   0.00000  -0.00028  -0.00002  -0.00030  -3.09339
   D119      -3.13960   0.00000  -0.00018  -0.00004  -0.00022  -3.13982
   D120       1.01716   0.00000  -0.00019   0.00001  -0.00019   1.01697
   D121      -1.01131   0.00000  -0.00029  -0.00003  -0.00032  -1.01163
   D122       0.03209   0.00000  -0.00046   0.00006  -0.00040   0.03168
   D123      -3.10738   0.00000  -0.00073  -0.00010  -0.00083  -3.10822
   D124       2.15536   0.00000  -0.00043  -0.00001  -0.00045   2.15491
   D125      -0.98412   0.00000  -0.00070  -0.00017  -0.00087  -0.98499
   D126      -2.09239   0.00001  -0.00043   0.00007  -0.00036  -2.09275
   D127       1.05132   0.00000  -0.00069  -0.00009  -0.00078   1.05054
   D128      -3.13845   0.00001  -0.00044   0.00047   0.00003  -3.13843
   D129       0.00997   0.00000  -0.00025   0.00009  -0.00016   0.00981
   D130       0.00133   0.00002  -0.00021   0.00060   0.00039   0.00172
   D131      -3.13343   0.00001  -0.00002   0.00022   0.00020  -3.13323
   D132       3.13903  -0.00001   0.00021  -0.00006   0.00015   3.13918
   D133      -0.00130   0.00000   0.00070  -0.00006   0.00064  -0.00067
   D134      -0.00090  -0.00001   0.00000  -0.00019  -0.00018  -0.00108
   D135      -3.14124   0.00000   0.00049  -0.00018   0.00030  -3.14093
   D136      -0.00129  -0.00001   0.00035  -0.00081  -0.00046  -0.00175
   D137       3.07754  -0.00002   0.00022  -0.00096  -0.00074   3.07679
   D138       3.13398   0.00000   0.00017  -0.00046  -0.00028   3.13370
   D139      -0.07037  -0.00001   0.00004  -0.00061  -0.00057  -0.07094
   D140       0.00013   0.00001   0.00022  -0.00032  -0.00010   0.00003
   D141      -3.14004   0.00001  -0.00010  -0.00002  -0.00012  -3.14016
   D142       3.14047   0.00000  -0.00027  -0.00032  -0.00058   3.13988
   D143       0.00030   0.00000  -0.00059  -0.00002  -0.00061  -0.00031
   D144       0.00069   0.00000  -0.00034   0.00067   0.00033   0.00103
   D145      -3.06131   0.00000  -0.00017   0.00085   0.00068  -3.06062
   D146       3.14083   0.00000  -0.00001   0.00037   0.00036   3.14119
   D147       0.07883   0.00001   0.00016   0.00055   0.00071   0.07953
   D148      -1.00358  -0.00002   0.00036  -0.00048  -0.00012  -1.00370
   D149       0.92798   0.00003   0.00044  -0.00024   0.00021   0.92819
   D150       3.08504   0.00001   0.00013  -0.00052  -0.00038   3.08466
   D151       2.05183  -0.00002   0.00018  -0.00068  -0.00050   2.05133
   D152      -2.29979   0.00002   0.00026  -0.00044  -0.00018  -2.29997
   D153      -0.14273   0.00000  -0.00005  -0.00072  -0.00077  -0.14350
   D154      -1.53877   0.00000  -0.00044  -0.00383  -0.00427  -1.54304
   D155       1.23243   0.00000   0.00022  -0.00073  -0.00050   1.23192
   D156       2.74552  -0.00004  -0.00068  -0.00403  -0.00471   2.74081
   D157      -0.76647  -0.00004  -0.00002  -0.00093  -0.00094  -0.76741
   D158       0.62449  -0.00001  -0.00023  -0.00376  -0.00399   0.62050
   D159      -2.88750  -0.00001   0.00043  -0.00066  -0.00023  -2.88772
   D160       2.14218   0.00003   0.00040   0.00223   0.00260   2.14478
   D161      -0.63421   0.00001  -0.00045  -0.00086  -0.00132  -0.63554
   D162       0.26862   0.00000  -0.00147   0.00235   0.00088   0.26950
   D163       3.10040  -0.00001  -0.00088   0.00491   0.00404   3.10443
         Item               Value     Threshold  Converged?
 Maximum Force            0.000094     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.004154     0.001800     NO 
 RMS     Displacement     0.001070     0.001200     YES
 Predicted change in Energy=-5.872546D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.110155   -2.739767    3.021432
      2          6           0       -2.464941   -3.559689    1.870953
      3          6           0       -1.223349   -2.904073    1.340570
      4          6           0       -0.999251   -2.178664    0.182631
      5          7           0       -0.018869   -2.830034    2.059066
      6          6           0        0.876044   -2.075897    1.347362
      7          7           0        0.306746   -1.655366    0.204816
      8          6           0       -4.597212    0.097197    0.961544
      9          6           0       -4.961610    0.945785   -0.276733
     10          6           0       -4.936454    0.141186   -1.605185
     11          6           0       -3.576367   -0.479412   -1.875434
     12          8           0       -2.599491    0.423654   -2.132896
     13          8           0       -3.358597   -1.717955   -1.822534
     14          6           0       -1.771199    4.116549    2.643296
     15          6           0       -1.703680    4.248793    1.097804
     16          6           0       -0.657249    3.353583    0.500236
     17          6           0       -0.746800    2.129163   -0.139988
     18          7           0        0.719080    3.613043    0.599696
     19          6           0        1.409132    2.570091    0.041543
     20          7           0        0.545540    1.644604   -0.407570
     21          6           0        5.501045    0.186711    2.380862
     22          6           0        6.049055   -0.187462    0.984953
     23          6           0        4.951146   -0.312180   -0.036089
     24          6           0        3.586695   -0.116481    0.076869
     25          7           0        5.145998   -0.678394   -1.377114
     26          6           0        3.932313   -0.695186   -2.018484
     27          7           0        2.960790   -0.357861   -1.159066
     28         30           0        0.871971   -0.245598   -1.229344
     29          1           0       -4.029704   -3.228779    3.363959
     30          1           0       -3.365119   -1.730682    2.685450
     31          1           0       -2.437690   -2.654948    3.885987
     32          1           0       -3.175879   -3.651435    1.043326
     33          1           0       -2.248138   -4.579972    2.218140
     34          1           0       -1.677566   -2.025314   -0.646879
     35          1           0        0.159703   -3.272872    2.951726
     36          1           0        1.886351   -1.882398    1.666909
     37          1           0       -3.565321   -0.271719    0.896733
     38          1           0       -5.259754   -0.773956    1.046759
     39          1           0       -4.692706    0.687743    1.882558
     40          1           0       -5.969862    1.363530   -0.151858
     41          1           0       -4.272924    1.797590   -0.365911
     42          1           0       -5.672864   -0.668464   -1.570383
     43          1           0       -5.187823    0.810793   -2.436985
     44          1           0       -1.994963    3.083956    2.935735
     45          1           0       -2.558099    4.764571    3.046385
     46          1           0       -0.824226    4.407427    3.116791
     47          1           0       -2.673581    3.980876    0.665087
     48          1           0       -1.517129    5.296292    0.822122
     49          1           0       -1.627814    1.598932   -0.470096
     50          1           0        1.131220    4.447281    0.998655
     51          1           0        2.482758    2.530008   -0.038423
     52          1           0        4.978767    1.151140    2.360072
     53          1           0        4.810318   -0.578389    2.756178
     54          1           0        6.325021    0.270746    3.097172
     55          1           0        6.602372   -1.135453    1.052094
     56          1           0        6.773809    0.573632    0.660974
     57          1           0        3.026794    0.181580    0.947271
     58          1           0        6.037862   -0.897369   -1.805376
     59          1           0        3.800592   -0.946351   -3.058873
     60          8           0       -0.349077   -0.417886   -2.693896
     61          1           0       -0.295713   -0.996070   -3.473179
     62          1           0       -1.628482    0.020074   -2.434857
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728957      0.0966395      0.0852485
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.0952535493 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75901.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000087   -0.000071   -0.000011 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753560     A.U. after    8 cycles
            NFock=  8  Conv=0.35D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75901.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005000   -0.000023406   -0.000042766
      3        6           0.000035728   -0.000038959    0.000017638
      4        6          -0.000017803    0.000007294   -0.000017699
      5        7           0.000000140    0.000030161   -0.000023928
      6        6          -0.000032355   -0.000022823    0.000025660
      7        7           0.000041917    0.000024154   -0.000022281
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005613    0.000044036    0.000058076
     10        6          -0.000010421   -0.000034685   -0.000090823
     11        6           0.000006481   -0.000009757   -0.000010930
     12        8          -0.000007557   -0.000130517    0.000081563
     13        8          -0.000008553    0.000020038    0.000021405
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002958    0.000005311   -0.000014456
     16        6           0.000011192    0.000025106    0.000001064
     17        6           0.000017102   -0.000046588    0.000015896
     18        7          -0.000000251   -0.000010264   -0.000001913
     19        6          -0.000015685    0.000008899    0.000018460
     20        7           0.000030520    0.000051209   -0.000074521
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000009272   -0.000010558   -0.000010920
     23        6           0.000065458   -0.000004640   -0.000063297
     24        6          -0.000045208   -0.000041233   -0.000045560
     25        7          -0.000017489    0.000014920    0.000029742
     26        6          -0.000039933   -0.000047973   -0.000032797
     27        7           0.000036480    0.000077207    0.000111278
     28       30           0.000003866   -0.000049649    0.000041160
     29        1           0.000002457   -0.000001221   -0.000005593
     30        1          -0.000003273    0.000003744   -0.000008051
     31        1           0.000000045   -0.000005851   -0.000009658
     32        1           0.000003349    0.000006660    0.000005427
     33        1          -0.000009717    0.000009641    0.000008258
     34        1          -0.000015500    0.000007119    0.000003021
     35        1           0.000004087   -0.000002125   -0.000004253
     36        1           0.000002553    0.000005928    0.000000191
     37        1           0.000002502   -0.000001509    0.000000160
     38        1           0.000002128    0.000003660    0.000005534
     39        1          -0.000000546   -0.000006398    0.000000507
     40        1           0.000010461   -0.000005781   -0.000007005
     41        1          -0.000006568   -0.000008433   -0.000009568
     42        1          -0.000002111    0.000013756    0.000010704
     43        1           0.000005894   -0.000002326    0.000014740
     44        1           0.000001245    0.000000605   -0.000001677
     45        1           0.000002216   -0.000001290   -0.000000838
     46        1          -0.000003093    0.000001217    0.000002665
     47        1           0.000001821   -0.000005050    0.000003884
     48        1          -0.000004820   -0.000008328    0.000001961
     49        1          -0.000012768    0.000012317   -0.000009661
     50        1          -0.000000375   -0.000004480    0.000005010
     51        1          -0.000000558    0.000000514   -0.000007441
     52        1           0.000008182   -0.000006605    0.000000732
     53        1           0.000007357    0.000001332   -0.000002974
     54        1           0.000000300    0.000001521   -0.000001589
     55        1          -0.000001801    0.000009510   -0.000000452
     56        1           0.000000452   -0.000006187    0.000008171
     57        1           0.000006240    0.000003146    0.000003247
     58        1           0.000000083    0.000013119   -0.000002066
     59        1           0.000006673   -0.000006118    0.000002734
     60        8          -0.000108946   -0.000064186    0.000137704
     61        1           0.000030651    0.000008709   -0.000036305
     62        1           0.000050661    0.000175128   -0.000159930
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000175128 RMS     0.000033631

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000066262 RMS     0.000013047
 Search for a local minimum.
 Step number  39 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39
 DE= -7.37D-07 DEPred=-5.87D-07 R= 1.26D+00
 Trust test= 1.26D+00 RLast= 1.35D-02 DXMaxT set to 1.68D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00024   0.00085   0.00183   0.00194   0.00202
     Eigenvalues ---    0.00234   0.00244   0.00251   0.00393   0.00497
     Eigenvalues ---    0.00700   0.00819   0.00862   0.01053   0.01382
     Eigenvalues ---    0.01429   0.01484   0.01629   0.01820   0.01864
     Eigenvalues ---    0.01884   0.01918   0.01991   0.02008   0.02078
     Eigenvalues ---    0.02204   0.02255   0.02269   0.02347   0.02509
     Eigenvalues ---    0.02595   0.02845   0.03300   0.03325   0.03830
     Eigenvalues ---    0.03904   0.04021   0.04134   0.04168   0.04201
     Eigenvalues ---    0.04487   0.04613   0.04806   0.04907   0.05101
     Eigenvalues ---    0.05328   0.05351   0.05355   0.05374   0.05390
     Eigenvalues ---    0.05443   0.05462   0.05467   0.05516   0.05533
     Eigenvalues ---    0.05547   0.05991   0.07260   0.08471   0.09177
     Eigenvalues ---    0.09264   0.09306   0.09382   0.09520   0.10492
     Eigenvalues ---    0.10842   0.11334   0.12087   0.12469   0.12569
     Eigenvalues ---    0.12755   0.12833   0.13072   0.13603   0.14959
     Eigenvalues ---    0.15247   0.15635   0.15861   0.15928   0.15960
     Eigenvalues ---    0.15975   0.15991   0.15993   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16003   0.16006   0.16010   0.16013
     Eigenvalues ---    0.16015   0.16034   0.16050   0.16058   0.16148
     Eigenvalues ---    0.16174   0.16232   0.17189   0.17402   0.19837
     Eigenvalues ---    0.21182   0.21728   0.22121   0.22292   0.22745
     Eigenvalues ---    0.22773   0.22967   0.23106   0.23473   0.23543
     Eigenvalues ---    0.23886   0.24135   0.24697   0.25711   0.26325
     Eigenvalues ---    0.26689   0.27372   0.27599   0.28065   0.28645
     Eigenvalues ---    0.29231   0.30611   0.31856   0.32034   0.32689
     Eigenvalues ---    0.33824   0.33844   0.33911   0.33928   0.33945
     Eigenvalues ---    0.33996   0.34012   0.34022   0.34063   0.34105
     Eigenvalues ---    0.34137   0.34166   0.34226   0.34231   0.34276
     Eigenvalues ---    0.34292   0.34331   0.34360   0.34371   0.34398
     Eigenvalues ---    0.34447   0.35111   0.35651   0.36001   0.36210
     Eigenvalues ---    0.36360   0.36414   0.36459   0.39345   0.39548
     Eigenvalues ---    0.40230   0.42891   0.43056   0.43187   0.45223
     Eigenvalues ---    0.45483   0.45566   0.45590   0.45641   0.46349
     Eigenvalues ---    0.46620   0.49909   0.49985   0.50149   0.54176
     Eigenvalues ---    0.54526   0.55424   0.57486   0.701751000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-1.53633575D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24127    0.04981   -0.35653   -0.04451    0.10996
 Iteration  1 RMS(Cart)=  0.00075663 RMS(Int)=  0.00000192
 Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000136
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00000   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00002   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00004   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00000   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00000   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00000   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476  -0.00001   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00003   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747  -0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00003   0.00000   0.00000   0.00000   4.33660
    R1        2.93497   0.00002   0.00000   0.00008   0.00008   2.93505
    R2        2.07184   0.00000   0.00000   0.00000  -0.00001   2.07183
    R3        2.06676   0.00001   0.00000   0.00000   0.00000   2.06676
    R4        2.07600  -0.00001   0.00000  -0.00001  -0.00001   2.07599
    R5        2.83628  -0.00001  -0.00001   0.00001   0.00000   2.83628
    R6        2.06907  -0.00001   0.00001  -0.00001   0.00000   2.06907
    R7        2.07743  -0.00001  -0.00001  -0.00001  -0.00003   2.07740
    R8        2.61661   0.00000  -0.00002   0.00002   0.00000   2.61662
    R9        2.65403  -0.00001   0.00007  -0.00001   0.00006   2.65409
   R10        2.65906   0.00001   0.00000   0.00003   0.00003   2.65909
   R11        2.04555   0.00001   0.00002   0.00001   0.00003   2.04558
   R12        2.58838  -0.00003  -0.00005  -0.00004  -0.00009   2.58829
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53981   0.00000   0.00001   0.00001   0.00002   2.53983
   R15        2.03553   0.00000   0.00000   0.00001   0.00001   2.03554
   R16        3.94756  -0.00004  -0.00029  -0.00025  -0.00054   3.94701
   R17        2.91913   0.00001   0.00007   0.00000   0.00007   2.91920
   R18        2.07449   0.00000  -0.00002  -0.00001  -0.00003   2.07446
   R19        2.07451   0.00000   0.00000  -0.00001  -0.00001   2.07451
   R20        2.07537   0.00000  -0.00001   0.00000  -0.00001   2.07537
   R21        2.93535   0.00005  -0.00004   0.00011   0.00006   2.93541
   R22        2.07584  -0.00001  -0.00002  -0.00002  -0.00003   2.07581
   R23        2.07682  -0.00001   0.00001  -0.00002  -0.00002   2.07680
   R24        2.87090  -0.00001  -0.00001  -0.00002  -0.00003   2.87087
   R25        2.06927  -0.00001  -0.00001  -0.00001  -0.00002   2.06925
   R26        2.07306  -0.00001   0.00001  -0.00002  -0.00001   2.07306
   R27        2.56063  -0.00001  -0.00015   0.00001  -0.00014   2.56050
   R28        2.37851  -0.00002   0.00002  -0.00005  -0.00003   2.37848
   R29        2.06743  -0.00002   0.00000  -0.00005  -0.00004   2.06738
   R30        6.71505   0.00001   0.00082   0.00345   0.00428   6.71932
   R31        2.93400   0.00001   0.00002   0.00001   0.00002   2.93403
   R32        2.07168   0.00000   0.00000   0.00000   0.00000   2.07168
   R33        2.07149   0.00000  -0.00001  -0.00001  -0.00002   2.07148
   R34        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R35        2.83680   0.00000   0.00002   0.00000   0.00002   2.83681
   R36        2.06986   0.00000   0.00000   0.00000   0.00000   2.06986
   R37        2.07703  -0.00001   0.00001  -0.00001   0.00000   2.07702
   R38        2.61651   0.00001  -0.00005   0.00002  -0.00003   2.61648
   R39        2.65336  -0.00001   0.00012   0.00001   0.00013   2.65349
   R40        2.65676  -0.00001   0.00004  -0.00002   0.00002   2.65678
   R41        2.04082   0.00001   0.00002   0.00001   0.00003   2.04084
   R42        2.58793  -0.00001  -0.00005   0.00000  -0.00005   2.58788
   R43        1.91318   0.00000   0.00000   0.00000   0.00000   1.91318
   R44        2.53816   0.00000  -0.00001  -0.00001  -0.00001   2.53815
   R45        2.03589   0.00000  -0.00001   0.00001   0.00000   2.03589
   R46        3.94348   0.00000   0.00015  -0.00007   0.00008   3.94356
   R47        2.92076   0.00003   0.00003   0.00004   0.00007   2.92083
   R48        2.07296  -0.00001  -0.00001  -0.00001  -0.00003   2.07294
   R49        2.07297  -0.00001  -0.00001  -0.00001  -0.00001   2.07296
   R50        2.06931   0.00000   0.00001   0.00000   0.00001   2.06932
   R51        2.84307   0.00000   0.00001  -0.00002  -0.00001   2.84307
   R52        2.07815  -0.00001  -0.00002  -0.00001  -0.00003   2.07812
   R53        2.07826  -0.00001  -0.00001  -0.00001  -0.00002   2.07824
   R54        2.61355   0.00002  -0.00006   0.00003  -0.00003   2.61353
   R55        2.65264  -0.00003   0.00013  -0.00003   0.00009   2.65274
   R56        2.65744  -0.00007   0.00002  -0.00010  -0.00009   2.65735
   R57        2.03524   0.00000   0.00000   0.00001   0.00001   2.03524
   R58        2.59428   0.00001  -0.00003   0.00001  -0.00002   2.59426
   R59        1.91486   0.00000  -0.00001   0.00000  -0.00001   1.91486
   R60        2.53269   0.00001  -0.00001   0.00002   0.00000   2.53269
   R61        2.03779   0.00000   0.00000   0.00000   0.00000   2.03779
   R62        3.95522  -0.00001   0.00037  -0.00004   0.00033   3.95555
   R63        3.61800   0.00001  -0.00016   0.00000  -0.00016   3.61784
   R64        1.83646   0.00003   0.00002   0.00001   0.00002   1.83649
   R65        2.60192  -0.00005  -0.00043   0.00006  -0.00036   2.60156
    A1        1.92238  -0.00001   0.00001  -0.00003  -0.00002   1.92236
    A2        1.93518   0.00000  -0.00005  -0.00001  -0.00006   1.93511
    A3        1.94918  -0.00001   0.00003  -0.00003   0.00000   1.94918
    A4        1.88807   0.00000   0.00001   0.00001   0.00003   1.88810
    A5        1.87756   0.00001   0.00001   0.00002   0.00004   1.87759
    A6        1.88939   0.00001  -0.00001   0.00004   0.00003   1.88942
    A7        1.95500  -0.00002  -0.00002  -0.00006  -0.00008   1.95492
    A8        1.91179   0.00000  -0.00006   0.00000  -0.00006   1.91172
    A9        1.91553   0.00000   0.00006  -0.00007  -0.00001   1.91552
   A10        1.88244   0.00000   0.00004   0.00002   0.00006   1.88250
   A11        1.93250   0.00002  -0.00003   0.00007   0.00004   1.93254
   A12        1.86399   0.00000   0.00000   0.00005   0.00006   1.86404
   A13        2.28928  -0.00003   0.00012  -0.00003   0.00009   2.28937
   A14        2.15519   0.00002  -0.00012   0.00000  -0.00012   2.15507
   A15        1.83527   0.00000  -0.00001   0.00000  -0.00001   1.83526
   A16        1.90907  -0.00001   0.00000  -0.00001  -0.00001   1.90906
   A17        2.23147   0.00000   0.00000   0.00000   0.00000   2.23147
   A18        2.14243   0.00001   0.00000   0.00001   0.00001   2.14244
   A19        1.90026   0.00001   0.00000   0.00001   0.00002   1.90028
   A20        2.18869   0.00000  -0.00004  -0.00001  -0.00005   2.18865
   A21        2.19416  -0.00001   0.00004  -0.00001   0.00004   2.19419
   A22        1.91478   0.00000   0.00000   0.00002   0.00002   1.91479
   A23        2.16225   0.00000   0.00005   0.00002   0.00007   2.16232
   A24        2.20592  -0.00001  -0.00005  -0.00004  -0.00009   2.20583
   A25        1.86522   0.00000   0.00001  -0.00001   0.00000   1.86521
   A26        2.08437  -0.00002  -0.00008   0.00017   0.00009   2.08445
   A27        2.31881   0.00003   0.00010  -0.00014  -0.00004   2.31877
   A28        1.93802   0.00000  -0.00009  -0.00003  -0.00011   1.93791
   A29        1.93455   0.00000  -0.00002   0.00001  -0.00001   1.93454
   A30        1.93515   0.00001   0.00005   0.00003   0.00007   1.93523
   A31        1.88095   0.00000   0.00003   0.00001   0.00005   1.88100
   A32        1.88804   0.00000   0.00004   0.00000   0.00004   1.88808
   A33        1.88508  -0.00001  -0.00001  -0.00002  -0.00003   1.88505
   A34        1.97925   0.00000  -0.00011  -0.00010  -0.00020   1.97905
   A35        1.91166   0.00000   0.00006   0.00004   0.00010   1.91176
   A36        1.92091   0.00001  -0.00004   0.00004   0.00000   1.92090
   A37        1.88501   0.00000   0.00006   0.00000   0.00006   1.88508
   A38        1.89856  -0.00001   0.00008  -0.00005   0.00003   1.89859
   A39        1.86465   0.00000  -0.00005   0.00006   0.00002   1.86467
   A40        1.95868  -0.00003   0.00001  -0.00015  -0.00014   1.95854
   A41        1.92296   0.00000   0.00004  -0.00006  -0.00002   1.92293
   A42        1.90560   0.00001   0.00005   0.00000   0.00005   1.90565
   A43        1.88145   0.00002  -0.00005   0.00009   0.00004   1.88149
   A44        1.89610   0.00001  -0.00001   0.00007   0.00006   1.89617
   A45        1.89792   0.00000  -0.00004   0.00005   0.00002   1.89794
   A46        1.98993  -0.00002   0.00009  -0.00008   0.00001   1.98994
   A47        2.15243   0.00002  -0.00009   0.00006  -0.00003   2.15240
   A48        2.14012   0.00000   0.00000   0.00001   0.00001   2.14013
   A49        2.03359   0.00002   0.00023   0.00024   0.00048   2.03407
   A50        1.50044  -0.00002  -0.00026  -0.00061  -0.00087   1.49957
   A51        1.93332   0.00000   0.00000  -0.00001  -0.00001   1.93331
   A52        1.92506   0.00000   0.00002  -0.00002   0.00000   1.92506
   A53        1.94894   0.00001  -0.00002   0.00003   0.00000   1.94894
   A54        1.88831   0.00000   0.00001   0.00001   0.00002   1.88832
   A55        1.88655   0.00000  -0.00003   0.00001  -0.00002   1.88653
   A56        1.87962   0.00000   0.00002   0.00000   0.00002   1.87964
   A57        1.95602   0.00000   0.00002   0.00001   0.00003   1.95605
   A58        1.91124   0.00000   0.00000  -0.00006  -0.00005   1.91119
   A59        1.91583   0.00000   0.00002   0.00001   0.00003   1.91586
   A60        1.89034   0.00000   0.00012  -0.00002   0.00010   1.89043
   A61        1.92856   0.00000  -0.00013   0.00003  -0.00009   1.92846
   A62        1.85909   0.00000  -0.00004   0.00002  -0.00002   1.85908
   A63        2.30008  -0.00002   0.00039  -0.00004   0.00035   2.30043
   A64        2.14706   0.00002  -0.00035   0.00004  -0.00031   2.14676
   A65        1.83336   0.00000  -0.00003  -0.00001  -0.00004   1.83332
   A66        1.91064   0.00000   0.00002   0.00000   0.00002   1.91067
   A67        2.25013  -0.00001   0.00007  -0.00006   0.00001   2.25014
   A68        2.12058   0.00001  -0.00009   0.00004  -0.00004   2.12053
   A69        1.90109   0.00000   0.00000   0.00000   0.00000   1.90109
   A70        2.18856   0.00000  -0.00009  -0.00001  -0.00009   2.18847
   A71        2.19325   0.00000   0.00008   0.00001   0.00009   2.19334
   A72        1.91459   0.00000   0.00001   0.00000   0.00001   1.91460
   A73        2.16606   0.00000   0.00004   0.00003   0.00007   2.16613
   A74        2.20222  -0.00001  -0.00005  -0.00002  -0.00007   2.20214
   A75        1.86492   0.00000   0.00000   0.00001   0.00001   1.86493
   A76        2.13050  -0.00003  -0.00017  -0.00039  -0.00056   2.12994
   A77        2.28529   0.00003   0.00012   0.00035   0.00047   2.28576
   A78        1.94393   0.00000  -0.00002  -0.00001  -0.00003   1.94390
   A79        1.94272   0.00000  -0.00002  -0.00002  -0.00003   1.94269
   A80        1.92045   0.00000   0.00003  -0.00003   0.00000   1.92046
   A81        1.89641   0.00000   0.00003   0.00004   0.00007   1.89648
   A82        1.87883   0.00000   0.00000   0.00001   0.00001   1.87884
   A83        1.87918   0.00000  -0.00003   0.00001  -0.00002   1.87916
   A84        1.95440  -0.00001  -0.00004  -0.00006  -0.00010   1.95430
   A85        1.90916   0.00000   0.00002  -0.00002  -0.00001   1.90916
   A86        1.90941   0.00000   0.00001  -0.00001   0.00000   1.90941
   A87        1.91468   0.00000   0.00003   0.00001   0.00003   1.91472
   A88        1.91597   0.00001  -0.00003   0.00007   0.00004   1.91600
   A89        1.85770   0.00000   0.00003   0.00001   0.00004   1.85774
   A90        2.28206  -0.00005   0.00016  -0.00013   0.00002   2.28208
   A91        2.17570   0.00005  -0.00013   0.00013   0.00000   2.17569
   A92        1.82543   0.00000  -0.00002   0.00000  -0.00002   1.82541
   A93        1.92094   0.00000   0.00003  -0.00001   0.00002   1.92096
   A94        2.23706  -0.00001   0.00005  -0.00004   0.00001   2.23707
   A95        2.12516   0.00000  -0.00008   0.00004  -0.00004   2.12513
   A96        1.90370   0.00000  -0.00002   0.00000  -0.00002   1.90368
   A97        2.19237   0.00000  -0.00008  -0.00001  -0.00009   2.19228
   A98        2.18711   0.00000   0.00011   0.00001   0.00011   2.18722
   A99        1.91579  -0.00001   0.00002  -0.00003  -0.00001   1.91578
   A100       2.16709   0.00000   0.00002  -0.00002   0.00000   2.16709
   A101       2.20030   0.00001  -0.00004   0.00005   0.00001   2.20031
   A102       1.85891   0.00001  -0.00001   0.00004   0.00003   1.85894
   A103       2.05386   0.00004   0.00008   0.00014   0.00022   2.05409
   A104       2.36800  -0.00006  -0.00008  -0.00025  -0.00033   2.36767
   A105       1.87403   0.00004   0.00043   0.00013   0.00056   1.87459
   A106       1.78317   0.00000   0.00001  -0.00003  -0.00002   1.78315
   A107       1.86699  -0.00002  -0.00003  -0.00004  -0.00007   1.86692
   A108       1.76346  -0.00001  -0.00033   0.00004  -0.00028   1.76318
   A109       1.85770  -0.00001  -0.00015  -0.00013  -0.00028   1.85742
   A110       2.28809   0.00002   0.00018   0.00006   0.00024   2.28833
   A111       2.25483  -0.00003  -0.00004   0.00017   0.00013   2.25496
   A112       2.00433   0.00005   0.00054   0.00026   0.00080   2.00514
   A113       1.97266  -0.00002  -0.00033   0.00023  -0.00010   1.97255
   A114       1.26720   0.00000  -0.00017  -0.00147  -0.00164   1.26556
   A115       3.03182  -0.00001  -0.00053  -0.00008  -0.00061   3.03121
    D1        3.11070   0.00000   0.00041   0.00001   0.00043   3.11113
    D2        1.02275   0.00000   0.00041   0.00003   0.00045   1.02320
    D3       -1.01846   0.00000   0.00041   0.00001   0.00042  -1.01804
    D4        1.02141   0.00000   0.00043   0.00002   0.00045   1.02186
    D5       -1.06654   0.00000   0.00042   0.00004   0.00047  -1.06607
    D6       -3.10774   0.00000   0.00042   0.00002   0.00044  -3.10730
    D7       -1.08735   0.00000   0.00046   0.00000   0.00046  -1.08689
    D8        3.10789   0.00000   0.00045   0.00002   0.00047   3.10836
    D9        1.06669   0.00000   0.00045   0.00000   0.00044   1.06713
   D10       -1.80712   0.00000   0.00093  -0.00006   0.00086  -1.80626
   D11        1.23158  -0.00001   0.00077  -0.00058   0.00019   1.23177
   D12        0.29794   0.00000   0.00087  -0.00010   0.00078   0.29872
   D13       -2.94654  -0.00001   0.00072  -0.00061   0.00011  -2.94643
   D14        2.33161   0.00001   0.00088   0.00002   0.00090   2.33251
   D15       -0.91287   0.00000   0.00073  -0.00050   0.00023  -0.91264
   D16        3.03648   0.00000  -0.00020  -0.00005  -0.00025   3.03623
   D17       -0.12674   0.00000  -0.00026  -0.00020  -0.00046  -0.12720
   D18       -0.01624   0.00000  -0.00006   0.00039   0.00034  -0.01591
   D19        3.10372   0.00001  -0.00012   0.00025   0.00013   3.10384
   D20       -3.05317   0.00001   0.00020   0.00014   0.00034  -3.05283
   D21        0.10096   0.00001  -0.00035   0.00020  -0.00015   0.10081
   D22        0.00824   0.00000   0.00008  -0.00026  -0.00018   0.00806
   D23       -3.12082   0.00000  -0.00047  -0.00020  -0.00067  -3.12149
   D24        0.01850   0.00000   0.00001  -0.00038  -0.00038   0.01812
   D25       -2.96215  -0.00001  -0.00017  -0.00047  -0.00063  -2.96279
   D26       -3.10278  -0.00001   0.00007  -0.00025  -0.00018  -3.10296
   D27        0.19975  -0.00001  -0.00011  -0.00033  -0.00044   0.19931
   D28        0.00314   0.00000  -0.00008   0.00003  -0.00005   0.00309
   D29       -3.11622   0.00000   0.00011   0.00013   0.00025  -3.11598
   D30        3.13215   0.00000   0.00047  -0.00003   0.00044   3.13259
   D31        0.01278   0.00000   0.00067   0.00007   0.00074   0.01352
   D32       -0.01309   0.00000   0.00005   0.00021   0.00026  -0.01283
   D33        2.93693   0.00000   0.00023   0.00036   0.00058   2.93752
   D34        3.10559   0.00000  -0.00016   0.00011  -0.00005   3.10554
   D35       -0.22758   0.00000   0.00003   0.00025   0.00027  -0.22730
   D36        1.63241   0.00000  -0.00016   0.00045   0.00028   1.63269
   D37       -2.80378   0.00000  -0.00038   0.00052   0.00014  -2.80364
   D38       -0.35590   0.00000  -0.00017   0.00055   0.00038  -0.35553
   D39       -1.29843   0.00000  -0.00037   0.00031  -0.00006  -1.29850
   D40        0.54857   0.00000  -0.00059   0.00039  -0.00020   0.54836
   D41        2.99644   0.00000  -0.00039   0.00042   0.00003   2.99647
   D42        1.10802   0.00000   0.00009  -0.00006   0.00003   1.10805
   D43       -3.06819   0.00000   0.00014  -0.00008   0.00005  -3.06814
   D44       -1.02312   0.00000   0.00009   0.00005   0.00013  -1.02299
   D45       -0.98217   0.00000   0.00012  -0.00006   0.00006  -0.98211
   D46        1.12481   0.00000   0.00017  -0.00009   0.00008   1.12489
   D47       -3.11331   0.00000   0.00012   0.00004   0.00016  -3.11315
   D48       -3.07565   0.00000   0.00011  -0.00006   0.00005  -3.07560
   D49       -0.96868   0.00000   0.00016  -0.00008   0.00008  -0.96860
   D50        1.07639   0.00000   0.00011   0.00004   0.00016   1.07655
   D51       -1.02193  -0.00001  -0.00002   0.00011   0.00009  -1.02184
   D52        1.07471   0.00000  -0.00005   0.00008   0.00003   1.07475
   D53       -3.12524   0.00000  -0.00004   0.00011   0.00007  -3.12517
   D54        3.13930  -0.00001  -0.00007   0.00011   0.00004   3.13934
   D55       -1.04724   0.00000  -0.00010   0.00008  -0.00001  -1.04725
   D56        1.03599   0.00000  -0.00009   0.00012   0.00002   1.03602
   D57        1.12159   0.00000  -0.00009   0.00006  -0.00003   1.12156
   D58       -3.06495   0.00000  -0.00012   0.00003  -0.00008  -3.06503
   D59       -0.98171   0.00000  -0.00011   0.00006  -0.00005  -0.98176
   D60       -1.17633   0.00000   0.00020   0.00004   0.00025  -1.17609
   D61        1.92568  -0.00001   0.00012  -0.00012   0.00000   1.92568
   D62        2.98626   0.00001   0.00018   0.00015   0.00034   2.98659
   D63       -0.19492   0.00000   0.00011  -0.00001   0.00009  -0.19483
   D64        0.93246  -0.00001   0.00026   0.00000   0.00026   0.93272
   D65       -2.24872  -0.00001   0.00018  -0.00017   0.00001  -2.24870
   D66       -3.03459   0.00001  -0.00012   0.00035   0.00022  -3.03437
   D67        0.14627   0.00001  -0.00004   0.00051   0.00047   0.14674
   D68        2.90321   0.00000   0.00035  -0.00026   0.00008   2.90329
   D69       -0.28131  -0.00001   0.00026  -0.00045  -0.00019  -0.28150
   D70       -2.10471   0.00001   0.00103   0.00174   0.00277  -2.10194
   D71        0.91262   0.00001   0.00013   0.00177   0.00189   0.91451
   D72       -1.02945   0.00000   0.00002   0.00004   0.00007  -1.02939
   D73        1.06870   0.00000   0.00019  -0.00002   0.00017   1.06887
   D74        3.10384   0.00000   0.00016  -0.00002   0.00014   3.10398
   D75       -3.11958   0.00000  -0.00001   0.00006   0.00005  -3.11953
   D76       -1.02143   0.00000   0.00016   0.00000   0.00016  -1.02127
   D77        1.01371   0.00000   0.00013   0.00000   0.00013   1.01384
   D78        1.07425   0.00000  -0.00003   0.00006   0.00003   1.07428
   D79       -3.11078   0.00000   0.00014   0.00000   0.00013  -3.11065
   D80       -1.07564   0.00000   0.00011   0.00000   0.00010  -1.07554
   D81        1.76264   0.00000   0.00029  -0.00029  -0.00001   1.76263
   D82       -1.28791   0.00000   0.00012  -0.00016  -0.00004  -1.28795
   D83       -0.34764   0.00000   0.00019  -0.00021  -0.00003  -0.34766
   D84        2.88500   0.00001   0.00002  -0.00008  -0.00005   2.88495
   D85       -2.37785   0.00000   0.00023  -0.00024  -0.00001  -2.37786
   D86        0.85479   0.00000   0.00007  -0.00011  -0.00004   0.85475
   D87       -3.04841   0.00000  -0.00010  -0.00004  -0.00014  -3.04855
   D88        0.15847   0.00000  -0.00015   0.00019   0.00004   0.15851
   D89        0.01416   0.00000   0.00002  -0.00016  -0.00014   0.01402
   D90       -3.06214   0.00000  -0.00003   0.00007   0.00004  -3.06210
   D91        3.06612   0.00000   0.00014   0.00005   0.00019   3.06631
   D92       -0.10017   0.00000   0.00023   0.00014   0.00038  -0.09979
   D93       -0.00521   0.00000  -0.00001   0.00016   0.00014  -0.00507
   D94        3.11168   0.00000   0.00008   0.00025   0.00033   3.11202
   D95       -0.01811   0.00000  -0.00003   0.00011   0.00008  -0.01803
   D96        3.05555  -0.00001  -0.00071  -0.00031  -0.00101   3.05454
   D97        3.06391   0.00000   0.00003  -0.00011  -0.00008   3.06383
   D98       -0.14561  -0.00001  -0.00065  -0.00052  -0.00118  -0.14678
   D99       -0.00605   0.00000   0.00000  -0.00010  -0.00010  -0.00615
   D100       3.10988   0.00000  -0.00006   0.00003  -0.00003   3.10985
   D101      -3.12286   0.00000  -0.00010  -0.00019  -0.00029  -3.12315
   D102      -0.00693   0.00000  -0.00016  -0.00006  -0.00022  -0.00715
   D103       0.01463   0.00000   0.00002   0.00000   0.00001   0.01464
   D104      -3.05075   0.00002   0.00080   0.00050   0.00130  -3.04945
   D105      -3.10064   0.00000   0.00008  -0.00014  -0.00006  -3.10070
   D106       0.11717   0.00001   0.00086   0.00037   0.00123   0.11840
   D107      -1.18367   0.00002   0.00008   0.00074   0.00082  -1.18285
   D108      -3.04458   0.00001   0.00007   0.00071   0.00078  -3.04379
   D109       0.81087   0.00001   0.00017   0.00069   0.00086   0.81174
   D110       1.87183   0.00000  -0.00079   0.00019  -0.00060   1.87122
   D111       0.01092  -0.00001  -0.00080   0.00016  -0.00064   0.01028
   D112      -2.41682  -0.00001  -0.00070   0.00014  -0.00056  -2.41738
   D113      -1.05773   0.00000  -0.00002  -0.00002  -0.00004  -1.05777
   D114       3.09906   0.00000  -0.00004   0.00002  -0.00001   3.09905
   D115       1.07046   0.00000  -0.00008   0.00002  -0.00006   1.07040
   D116       1.06161   0.00000  -0.00001   0.00001   0.00000   1.06161
   D117      -1.06479   0.00000  -0.00003   0.00006   0.00003  -1.06476
   D118      -3.09339   0.00000  -0.00007   0.00006  -0.00002  -3.09340
   D119      -3.13982   0.00000  -0.00003  -0.00001  -0.00004  -3.13986
   D120       1.01697   0.00000  -0.00005   0.00004  -0.00001   1.01696
   D121      -1.01163   0.00000  -0.00010   0.00004  -0.00006  -1.01169
   D122       0.03168   0.00000  -0.00002  -0.00007  -0.00009   0.03159
   D123      -3.10822   0.00000  -0.00009   0.00012   0.00003  -3.10819
   D124       2.15491   0.00000  -0.00001  -0.00013  -0.00014   2.15477
   D125      -0.98499   0.00000  -0.00008   0.00006  -0.00002  -0.98501
   D126      -2.09275   0.00000   0.00002  -0.00007  -0.00005  -2.09280
   D127       1.05054   0.00000  -0.00005   0.00011   0.00007   1.05061
   D128      -3.13843   0.00000  -0.00024   0.00010  -0.00014  -3.13857
   D129       0.00981   0.00001  -0.00010   0.00033   0.00023   0.01004
   D130       0.00172   0.00000  -0.00018  -0.00006  -0.00024   0.00148
   D131      -3.13323   0.00000  -0.00004   0.00017   0.00013  -3.13310
   D132       3.13918  -0.00001   0.00017  -0.00045  -0.00027   3.13891
   D133      -0.00067  -0.00001   0.00044  -0.00032   0.00012  -0.00054
   D134      -0.00108  -0.00001   0.00012  -0.00030  -0.00018  -0.00126
   D135      -3.14093   0.00000   0.00039  -0.00018   0.00021  -3.14072
   D136      -0.00175   0.00001   0.00017   0.00041   0.00058  -0.00117
   D137       3.07679   0.00000   0.00018  -0.00057  -0.00039   3.07641
   D138       3.13370   0.00001   0.00004   0.00019   0.00024   3.13394
   D139      -0.07094   0.00000   0.00005  -0.00078  -0.00073  -0.07167
   D140       0.00003   0.00002  -0.00002   0.00058   0.00056   0.00059
   D141      -3.14016   0.00000  -0.00007   0.00015   0.00008  -3.14008
   D142       3.13988   0.00001  -0.00029   0.00045   0.00016   3.14005
   D143      -0.00031   0.00000  -0.00034   0.00002  -0.00031  -0.00062
   D144       0.00103  -0.00002  -0.00009  -0.00059  -0.00069   0.00034
   D145      -3.06062  -0.00001  -0.00011   0.00061   0.00050  -3.06012
   D146       3.14119  -0.00001  -0.00004  -0.00016  -0.00020   3.14099
   D147       0.07953   0.00000  -0.00006   0.00105   0.00100   0.08053
   D148      -1.00370  -0.00001   0.00041  -0.00012   0.00029  -1.00341
   D149       0.92819   0.00003   0.00077   0.00002   0.00079   0.92898
   D150       3.08466   0.00001   0.00029  -0.00007   0.00021   3.08487
   D151       2.05133  -0.00002   0.00042  -0.00143  -0.00101   2.05032
   D152      -2.29997   0.00002   0.00078  -0.00129  -0.00051  -2.30048
   D153      -0.14350   0.00000   0.00030  -0.00139  -0.00109  -0.14459
   D154      -1.54304   0.00000  -0.00047  -0.00296  -0.00343  -1.54647
   D155       1.23192   0.00001   0.00014  -0.00068  -0.00053   1.23139
   D156       2.74081  -0.00003  -0.00087  -0.00303  -0.00391   2.73691
   D157      -0.76741  -0.00003  -0.00027  -0.00074  -0.00101  -0.76842
   D158       0.62050  -0.00001  -0.00033  -0.00300  -0.00333   0.61717
   D159      -2.88772  -0.00001   0.00028  -0.00071  -0.00043  -2.88815
   D160       2.14478   0.00002   0.00063   0.00130   0.00191   2.14670
   D161      -0.63554   0.00000  -0.00012  -0.00096  -0.00109  -0.63663
   D162       0.26950  -0.00001  -0.00114  -0.00135  -0.00249   0.26701
   D163       3.10443  -0.00001  -0.00060   0.00055  -0.00005   3.10438
         Item               Value     Threshold  Converged?
 Maximum Force            0.000067     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.003751     0.001800     NO 
 RMS     Displacement     0.000757     0.001200     YES
 Predicted change in Energy=-3.925628D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.109770   -2.739810    3.021352
      2          6           0       -2.464454   -3.559963    1.871034
      3          6           0       -1.223081   -2.904132    1.340407
      4          6           0       -0.999356   -2.178197    0.182724
      5          7           0       -0.018561   -2.829829    2.058871
      6          6           0        0.876036   -2.075257    1.347324
      7          7           0        0.306584   -1.654711    0.204847
      8          6           0       -4.596798    0.097379    0.961750
      9          6           0       -4.961830    0.945628   -0.276619
     10          6           0       -4.937104    0.140409   -1.604744
     11          6           0       -3.577026   -0.480166   -1.874993
     12          8           0       -2.600287    0.422838   -2.132815
     13          8           0       -3.359147   -1.718650   -1.821522
     14          6           0       -1.770480    4.116464    2.643627
     15          6           0       -1.703387    4.249004    1.098130
     16          6           0       -0.657157    3.353885    0.500052
     17          6           0       -0.746452    2.129610   -0.140450
     18          7           0        0.719192    3.613676    0.599347
     19          6           0        1.409398    2.571140    0.040670
     20          7           0        0.545982    1.645538   -0.408520
     21          6           0        5.501545    0.186268    2.380499
     22          6           0        6.049330   -0.188406    0.984594
     23          6           0        4.951214   -0.312788   -0.036261
     24          6           0        3.586871   -0.116538    0.076858
     25          7           0        5.145705   -0.679364   -1.377291
     26          6           0        3.931874   -0.696027   -2.018368
     27          7           0        2.960719   -0.357610   -1.158961
     28         30           0        0.871730   -0.245280   -1.229257
     29          1           0       -4.028931   -3.229179    3.364396
     30          1           0       -3.365397   -1.731054    2.684887
     31          1           0       -2.437064   -2.654175    3.885631
     32          1           0       -3.175488   -3.652085    1.043534
     33          1           0       -2.247373   -4.580066    2.218527
     34          1           0       -1.677831   -2.024744   -0.646657
     35          1           0        0.160035   -3.272482    2.951617
     36          1           0        1.886372   -1.881626    1.666707
     37          1           0       -3.564891   -0.271371    0.896486
     38          1           0       -5.259189   -0.773838    1.047445
     39          1           0       -4.691969    0.688077    1.882696
     40          1           0       -5.970032    1.363377   -0.151502
     41          1           0       -4.273201    1.797405   -0.366382
     42          1           0       -5.673429   -0.669275   -1.569272
     43          1           0       -5.188804    0.809579   -2.436790
     44          1           0       -1.994130    3.083806    2.935921
     45          1           0       -2.557276    4.764389    3.047051
     46          1           0       -0.823375    4.407248    3.116918
     47          1           0       -2.673471    3.981296    0.665694
     48          1           0       -1.516803    5.296526    0.822565
     49          1           0       -1.627368    1.599210   -0.470596
     50          1           0        1.131112    4.447831    0.998703
     51          1           0        2.483014    2.531319   -0.039578
     52          1           0        4.979743    1.150935    2.359537
     53          1           0        4.810510   -0.578474    2.755955
     54          1           0        6.325592    0.270029    3.096766
     55          1           0        6.602199   -1.136634    1.051874
     56          1           0        6.774384    0.572310    0.660437
     57          1           0        3.027213    0.182024    0.947250
     58          1           0        6.037431   -0.898929   -1.805531
     59          1           0        3.799843   -0.947466   -3.058652
     60          8           0       -0.349611   -0.417486   -2.693462
     61          1           0       -0.295341   -0.993844   -3.474047
     62          1           0       -1.629184    0.019736   -2.435029
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728923      0.0966395      0.0852430
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.0741110405 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75898.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000021   -0.000047    0.000011 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753613     A.U. after    7 cycles
            NFock=  7  Conv=0.73D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20122 LenP2D=   75898.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000008136   -0.000004126   -0.000036143
      3        6           0.000037899    0.000002501    0.000054455
      4        6          -0.000002572   -0.000025927   -0.000043181
      5        7          -0.000032040    0.000020343   -0.000016525
      6        6           0.000000880   -0.000022634   -0.000007515
      7        7           0.000011390    0.000029964    0.000017329
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000016821    0.000016574    0.000058490
     10        6          -0.000014478   -0.000010823   -0.000077765
     11        6           0.000002516   -0.000022536    0.000005323
     12        8          -0.000020064   -0.000052879    0.000055830
     13        8          -0.000011916   -0.000009545    0.000009495
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000015556   -0.000013903   -0.000017526
     16        6           0.000070553    0.000055908    0.000033653
     17        6          -0.000006863   -0.000040329   -0.000012292
     18        7          -0.000042263   -0.000007409   -0.000010077
     19        6          -0.000002535   -0.000020045    0.000017549
     20        7           0.000007155    0.000032251   -0.000044866
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000031301   -0.000002433    0.000011786
     23        6           0.000085862   -0.000020325   -0.000100832
     24        6          -0.000054963    0.000025222   -0.000033616
     25        7          -0.000016468   -0.000023995    0.000084071
     26        6          -0.000022924    0.000038543   -0.000049953
     27        7          -0.000009090   -0.000032970    0.000090471
     28       30           0.000050368   -0.000004958    0.000039260
     29        1           0.000000000   -0.000000231   -0.000003613
     30        1          -0.000002121    0.000003308   -0.000003586
     31        1           0.000000255   -0.000006132   -0.000006431
     32        1           0.000006744    0.000003186    0.000003053
     33        1          -0.000005708    0.000002418    0.000006667
     34        1          -0.000005400   -0.000004623    0.000006595
     35        1           0.000011952   -0.000013257   -0.000010660
     36        1          -0.000002263    0.000005006    0.000007629
     37        1           0.000008401   -0.000007708    0.000008149
     38        1           0.000002485    0.000001217    0.000002327
     39        1           0.000001573   -0.000000826    0.000000082
     40        1           0.000000050   -0.000008059   -0.000002934
     41        1          -0.000003541   -0.000007860   -0.000012387
     42        1          -0.000005151    0.000009129    0.000008791
     43        1           0.000006392    0.000000586    0.000013902
     44        1          -0.000001472    0.000000362   -0.000002098
     45        1          -0.000000494    0.000001650    0.000001416
     46        1          -0.000003449    0.000003107    0.000003667
     47        1           0.000004091   -0.000008690   -0.000000601
     48        1          -0.000006914   -0.000006487    0.000005045
     49        1          -0.000012669    0.000013569   -0.000002454
     50        1           0.000006750   -0.000000454   -0.000005782
     51        1           0.000001944    0.000002059   -0.000002390
     52        1           0.000001748   -0.000002569    0.000003192
     53        1           0.000000875    0.000001472   -0.000001090
     54        1          -0.000001273    0.000002536   -0.000004513
     55        1           0.000003016    0.000003827   -0.000001762
     56        1           0.000003612   -0.000003228    0.000005437
     57        1           0.000009976    0.000008220    0.000002427
     58        1          -0.000002506    0.000010889   -0.000011813
     59        1           0.000007479   -0.000004294    0.000002398
     60        8          -0.000107985   -0.000080516    0.000052009
     61        1           0.000035521    0.000008872   -0.000019557
     62        1           0.000068223    0.000147420   -0.000102328
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000147420 RMS     0.000029274

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000057353 RMS     0.000011649
 Search for a local minimum.
 Step number  40 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39   40
 DE= -5.28D-07 DEPred=-3.93D-07 R= 1.35D+00
 Trust test= 1.35D+00 RLast= 1.06D-02 DXMaxT set to 1.68D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
     Eigenvalues ---    0.00023   0.00084   0.00158   0.00187   0.00203
     Eigenvalues ---    0.00232   0.00244   0.00251   0.00395   0.00494
     Eigenvalues ---    0.00583   0.00818   0.00868   0.01041   0.01377
     Eigenvalues ---    0.01419   0.01487   0.01578   0.01851   0.01879
     Eigenvalues ---    0.01902   0.01929   0.01985   0.02030   0.02101
     Eigenvalues ---    0.02201   0.02244   0.02312   0.02457   0.02538
     Eigenvalues ---    0.02606   0.02940   0.03294   0.03580   0.03850
     Eigenvalues ---    0.03951   0.04044   0.04150   0.04166   0.04236
     Eigenvalues ---    0.04530   0.04621   0.04810   0.04924   0.04940
     Eigenvalues ---    0.05302   0.05351   0.05358   0.05371   0.05390
     Eigenvalues ---    0.05425   0.05455   0.05468   0.05516   0.05534
     Eigenvalues ---    0.05548   0.05988   0.07306   0.08451   0.09068
     Eigenvalues ---    0.09264   0.09290   0.09378   0.09532   0.10612
     Eigenvalues ---    0.10986   0.11331   0.12214   0.12512   0.12556
     Eigenvalues ---    0.12792   0.12837   0.13085   0.13563   0.14910
     Eigenvalues ---    0.15354   0.15643   0.15877   0.15922   0.15964
     Eigenvalues ---    0.15980   0.15990   0.15994   0.15998   0.15999
     Eigenvalues ---    0.16002   0.16004   0.16006   0.16009   0.16012
     Eigenvalues ---    0.16016   0.16036   0.16053   0.16059   0.16161
     Eigenvalues ---    0.16210   0.16298   0.17241   0.17390   0.19249
     Eigenvalues ---    0.21261   0.21674   0.22127   0.22302   0.22678
     Eigenvalues ---    0.22774   0.22937   0.23105   0.23433   0.23539
     Eigenvalues ---    0.24012   0.24146   0.24702   0.25175   0.26398
     Eigenvalues ---    0.26754   0.27236   0.27598   0.28208   0.28653
     Eigenvalues ---    0.29343   0.30610   0.31861   0.32018   0.32699
     Eigenvalues ---    0.33786   0.33846   0.33913   0.33935   0.33943
     Eigenvalues ---    0.34001   0.34006   0.34021   0.34065   0.34117
     Eigenvalues ---    0.34138   0.34185   0.34198   0.34230   0.34274
     Eigenvalues ---    0.34293   0.34321   0.34352   0.34372   0.34388
     Eigenvalues ---    0.34425   0.34973   0.35639   0.35992   0.36211
     Eigenvalues ---    0.36359   0.36417   0.36455   0.39270   0.39539
     Eigenvalues ---    0.40290   0.42892   0.43109   0.43314   0.45275
     Eigenvalues ---    0.45479   0.45566   0.45588   0.45638   0.46075
     Eigenvalues ---    0.46536   0.49892   0.50065   0.50428   0.54204
     Eigenvalues ---    0.54529   0.55434   0.57984   0.703151000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-1.13122903D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11763    0.29019   -0.50300   -0.03403    0.12921
 Iteration  1 RMS(Cart)=  0.00068594 RMS(Int)=  0.00000205
 Iteration  2 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000122
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881   0.00000   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550  -0.00001   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00002   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00002   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652  -0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00001   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501  -0.00001   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00000   0.00000   0.00000   0.00000   5.29476
   X21       10.43327   0.00000   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747   0.00000   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660  -0.00002   0.00000   0.00000   0.00000   4.33660
    R1        2.93505   0.00001   0.00007   0.00002   0.00009   2.93514
    R2        2.07183   0.00000   0.00000   0.00000  -0.00001   2.07183
    R3        2.06676   0.00000   0.00000   0.00000   0.00000   2.06676
    R4        2.07599  -0.00001  -0.00001  -0.00001  -0.00001   2.07597
    R5        2.83628   0.00000   0.00000  -0.00001   0.00000   2.83628
    R6        2.06907  -0.00001   0.00000  -0.00001  -0.00001   2.06905
    R7        2.07740   0.00000  -0.00002   0.00000  -0.00002   2.07738
    R8        2.61662   0.00000   0.00000   0.00001   0.00001   2.61663
    R9        2.65409  -0.00003   0.00002  -0.00003  -0.00001   2.65408
   R10        2.65909   0.00001   0.00004   0.00000   0.00003   2.65912
   R11        2.04558   0.00000   0.00001   0.00001   0.00001   2.04559
   R12        2.58829   0.00000  -0.00005  -0.00001  -0.00006   2.58823
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53983   0.00000   0.00002   0.00000   0.00002   2.53985
   R15        2.03554   0.00000   0.00000   0.00000   0.00001   2.03555
   R16        3.94701  -0.00001  -0.00029  -0.00013  -0.00042   3.94660
   R17        2.91920   0.00000   0.00003  -0.00002   0.00001   2.91921
   R18        2.07446   0.00001  -0.00001   0.00001   0.00000   2.07446
   R19        2.07451   0.00000   0.00000   0.00000   0.00000   2.07451
   R20        2.07537   0.00000  -0.00001   0.00000   0.00000   2.07536
   R21        2.93541   0.00004   0.00004   0.00008   0.00013   2.93554
   R22        2.07581   0.00000  -0.00001  -0.00001  -0.00002   2.07579
   R23        2.07680  -0.00001  -0.00001  -0.00002  -0.00003   2.07678
   R24        2.87087   0.00000  -0.00003   0.00001  -0.00002   2.87085
   R25        2.06925   0.00000  -0.00001  -0.00001  -0.00002   2.06923
   R26        2.07306  -0.00001   0.00000  -0.00002  -0.00002   2.07304
   R27        2.56050   0.00002  -0.00010   0.00002  -0.00008   2.56042
   R28        2.37848   0.00001  -0.00001   0.00001  -0.00001   2.37848
   R29        2.06738   0.00001   0.00000   0.00005   0.00005   2.06744
   R30        6.71932   0.00001  -0.00001   0.00228   0.00228   6.72160
   R31        2.93403   0.00001   0.00000   0.00003   0.00003   2.93406
   R32        2.07168   0.00000   0.00000   0.00000   0.00000   2.07167
   R33        2.07148   0.00000  -0.00001   0.00000   0.00000   2.07147
   R34        2.07489   0.00000   0.00001   0.00000   0.00000   2.07489
   R35        2.83681  -0.00001   0.00000   0.00000   0.00000   2.83681
   R36        2.06986   0.00000   0.00000   0.00000   0.00000   2.06986
   R37        2.07702  -0.00001   0.00000  -0.00002  -0.00001   2.07701
   R38        2.61648   0.00002  -0.00001   0.00002   0.00001   2.61649
   R39        2.65349  -0.00003   0.00008  -0.00006   0.00002   2.65352
   R40        2.65678  -0.00001   0.00000   0.00000   0.00000   2.65678
   R41        2.04084   0.00000   0.00002   0.00001   0.00003   2.04087
   R42        2.58788   0.00001  -0.00002   0.00002   0.00000   2.58788
   R43        1.91318   0.00000   0.00000   0.00000   0.00000   1.91318
   R44        2.53815   0.00000   0.00000  -0.00001  -0.00001   2.53814
   R45        2.03589   0.00000   0.00000   0.00000   0.00000   2.03589
   R46        3.94356  -0.00001  -0.00003   0.00003   0.00000   3.94356
   R47        2.92083   0.00002   0.00005   0.00002   0.00007   2.92090
   R48        2.07294   0.00000  -0.00001  -0.00001  -0.00002   2.07292
   R49        2.07296   0.00000  -0.00001   0.00000  -0.00001   2.07295
   R50        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
   R51        2.84307   0.00000  -0.00001   0.00000  -0.00001   2.84306
   R52        2.07812   0.00000  -0.00001   0.00000  -0.00001   2.07811
   R53        2.07824   0.00000  -0.00001   0.00000  -0.00001   2.07823
   R54        2.61353   0.00003   0.00000   0.00004   0.00004   2.61357
   R55        2.65274  -0.00006   0.00004  -0.00008  -0.00004   2.65270
   R56        2.65735  -0.00005  -0.00007  -0.00006  -0.00013   2.65722
   R57        2.03524   0.00000   0.00000   0.00000   0.00000   2.03525
   R58        2.59426   0.00002   0.00001   0.00002   0.00003   2.59429
   R59        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R60        2.53269   0.00001   0.00001   0.00001   0.00002   2.53271
   R61        2.03779   0.00000   0.00000  -0.00001  -0.00001   2.03779
   R62        3.95555  -0.00003   0.00016  -0.00016   0.00000   3.95555
   R63        3.61784   0.00003   0.00000   0.00004   0.00004   3.61788
   R64        1.83649   0.00001   0.00000   0.00001   0.00000   1.83649
   R65        2.60156  -0.00003  -0.00033  -0.00020  -0.00053   2.60102
    A1        1.92236   0.00000   0.00000  -0.00002  -0.00002   1.92234
    A2        1.93511   0.00000  -0.00005   0.00000  -0.00005   1.93507
    A3        1.94918  -0.00001  -0.00001  -0.00003  -0.00004   1.94914
    A4        1.88810   0.00000   0.00001   0.00000   0.00002   1.88812
    A5        1.87759   0.00000   0.00002   0.00001   0.00004   1.87763
    A6        1.88942   0.00001   0.00002   0.00003   0.00005   1.88947
    A7        1.95492  -0.00001  -0.00007  -0.00003  -0.00009   1.95483
    A8        1.91172   0.00001  -0.00004   0.00003  -0.00001   1.91171
    A9        1.91552  -0.00001   0.00000  -0.00005  -0.00005   1.91547
   A10        1.88250   0.00000   0.00001   0.00000   0.00001   1.88251
   A11        1.93254   0.00001   0.00005   0.00004   0.00009   1.93263
   A12        1.86404   0.00000   0.00005   0.00001   0.00006   1.86411
   A13        2.28937  -0.00004   0.00000  -0.00005  -0.00005   2.28932
   A14        2.15507   0.00003  -0.00001   0.00003   0.00002   2.15509
   A15        1.83526   0.00001  -0.00001   0.00002   0.00001   1.83527
   A16        1.90906  -0.00001   0.00000  -0.00003  -0.00003   1.90903
   A17        2.23147  -0.00001  -0.00005   0.00003  -0.00002   2.23144
   A18        2.14244   0.00001   0.00006   0.00001   0.00006   2.14250
   A19        1.90028   0.00001   0.00000   0.00001   0.00001   1.90029
   A20        2.18865   0.00000  -0.00002   0.00001   0.00000   2.18864
   A21        2.19419  -0.00001   0.00002  -0.00002  -0.00001   2.19418
   A22        1.91479   0.00000   0.00002  -0.00002   0.00000   1.91480
   A23        2.16232   0.00000   0.00002   0.00001   0.00003   2.16235
   A24        2.20583   0.00000  -0.00005   0.00001  -0.00004   2.20579
   A25        1.86521  -0.00001  -0.00002   0.00002   0.00000   1.86521
   A26        2.08445  -0.00001  -0.00013   0.00020   0.00008   2.08453
   A27        2.31877   0.00002   0.00020  -0.00017   0.00003   2.31880
   A28        1.93791   0.00001  -0.00005   0.00004  -0.00001   1.93789
   A29        1.93454   0.00000  -0.00001   0.00000  -0.00001   1.93453
   A30        1.93523   0.00000   0.00003   0.00000   0.00004   1.93526
   A31        1.88100  -0.00001   0.00003  -0.00001   0.00002   1.88102
   A32        1.88808  -0.00001   0.00002  -0.00002   0.00000   1.88808
   A33        1.88505   0.00000  -0.00001  -0.00002  -0.00003   1.88502
   A34        1.97905   0.00002  -0.00008   0.00002  -0.00006   1.97899
   A35        1.91176  -0.00001   0.00006  -0.00001   0.00004   1.91181
   A36        1.92090   0.00000  -0.00001   0.00004   0.00003   1.92094
   A37        1.88508  -0.00001   0.00001  -0.00002   0.00000   1.88507
   A38        1.89859  -0.00001  -0.00001  -0.00006  -0.00007   1.89853
   A39        1.86467   0.00001   0.00004   0.00002   0.00006   1.86473
   A40        1.95854  -0.00003  -0.00009  -0.00009  -0.00018   1.95836
   A41        1.92293   0.00000  -0.00003   0.00001  -0.00002   1.92292
   A42        1.90565   0.00000   0.00000  -0.00003  -0.00003   1.90562
   A43        1.88149   0.00002   0.00004   0.00008   0.00012   1.88162
   A44        1.89617   0.00001   0.00005   0.00000   0.00005   1.89622
   A45        1.89794   0.00000   0.00003   0.00003   0.00006   1.89800
   A46        1.98994  -0.00003   0.00001  -0.00009  -0.00008   1.98985
   A47        2.15240   0.00001   0.00000   0.00002   0.00002   2.15242
   A48        2.14013   0.00001  -0.00001   0.00007   0.00006   2.14019
   A49        2.03407   0.00000   0.00026   0.00006   0.00033   2.03440
   A50        1.49957  -0.00001  -0.00014  -0.00037  -0.00050   1.49907
   A51        1.93331   0.00000  -0.00002   0.00000  -0.00002   1.93329
   A52        1.92506   0.00000   0.00000  -0.00001  -0.00001   1.92505
   A53        1.94894   0.00001   0.00000   0.00002   0.00002   1.94896
   A54        1.88832   0.00000   0.00001   0.00000   0.00001   1.88833
   A55        1.88653   0.00000   0.00000   0.00001   0.00001   1.88654
   A56        1.87964   0.00000   0.00000  -0.00001  -0.00001   1.87963
   A57        1.95605   0.00000  -0.00001   0.00004   0.00003   1.95608
   A58        1.91119   0.00000  -0.00003  -0.00001  -0.00004   1.91114
   A59        1.91586  -0.00001   0.00001  -0.00001   0.00000   1.91587
   A60        1.89043  -0.00001   0.00005  -0.00006  -0.00001   1.89042
   A61        1.92846   0.00001  -0.00003   0.00004   0.00001   1.92848
   A62        1.85908   0.00000   0.00001   0.00000   0.00001   1.85908
   A63        2.30043  -0.00006   0.00018  -0.00016   0.00001   2.30044
   A64        2.14676   0.00005  -0.00016   0.00016   0.00000   2.14676
   A65        1.83332   0.00001  -0.00002   0.00000  -0.00001   1.83331
   A66        1.91067  -0.00001   0.00001   0.00000   0.00001   1.91067
   A67        2.25014  -0.00001   0.00003  -0.00009  -0.00006   2.25008
   A68        2.12053   0.00002  -0.00004   0.00008   0.00005   2.12058
   A69        1.90109   0.00000   0.00000   0.00000   0.00000   1.90109
   A70        2.18847   0.00001  -0.00005   0.00003  -0.00002   2.18845
   A71        2.19334  -0.00001   0.00005  -0.00003   0.00002   2.19336
   A72        1.91460   0.00000   0.00000   0.00001   0.00001   1.91461
   A73        2.16613   0.00000   0.00005  -0.00001   0.00003   2.16616
   A74        2.20214   0.00000  -0.00004   0.00000  -0.00005   2.20210
   A75        1.86493   0.00000   0.00002  -0.00001   0.00000   1.86493
   A76        2.12994   0.00000  -0.00013  -0.00029  -0.00042   2.12951
   A77        2.28576   0.00000   0.00005   0.00029   0.00034   2.28610
   A78        1.94390   0.00000  -0.00002   0.00001  -0.00001   1.94389
   A79        1.94269   0.00000  -0.00003   0.00001  -0.00002   1.94267
   A80        1.92046   0.00000  -0.00002  -0.00001  -0.00003   1.92043
   A81        1.89648   0.00000   0.00006   0.00000   0.00005   1.89653
   A82        1.87884   0.00000   0.00000   0.00000  -0.00001   1.87883
   A83        1.87916   0.00000   0.00000   0.00001   0.00001   1.87918
   A84        1.95430   0.00001  -0.00007   0.00003  -0.00004   1.95426
   A85        1.90916   0.00000  -0.00001  -0.00002  -0.00003   1.90913
   A86        1.90941   0.00000  -0.00001   0.00000  -0.00001   1.90939
   A87        1.91472   0.00000   0.00003  -0.00002   0.00001   1.91473
   A88        1.91600   0.00000   0.00003   0.00005   0.00008   1.91609
   A89        1.85774   0.00000   0.00003  -0.00004  -0.00001   1.85772
   A90        2.28208  -0.00005  -0.00003  -0.00012  -0.00015   2.28193
   A91        2.17569   0.00005   0.00005   0.00012   0.00017   2.17586
   A92        1.82541   0.00000  -0.00002   0.00000  -0.00002   1.82539
   A93        1.92096   0.00000   0.00002  -0.00001   0.00001   1.92098
   A94        2.23707  -0.00001  -0.00001  -0.00003  -0.00004   2.23703
   A95        2.12513   0.00001  -0.00001   0.00004   0.00003   2.12516
   A96        1.90368   0.00001  -0.00001   0.00002   0.00001   1.90369
   A97        2.19228   0.00001  -0.00005   0.00003  -0.00002   2.19226
   A98        2.18722  -0.00001   0.00006  -0.00005   0.00001   2.18723
   A99        1.91578  -0.00001  -0.00001  -0.00003  -0.00004   1.91575
   A100       2.16709   0.00000   0.00000  -0.00002  -0.00002   2.16707
   A101       2.20031   0.00001   0.00001   0.00005   0.00006   2.20037
   A102       1.85894   0.00000   0.00002   0.00002   0.00003   1.85897
   A103       2.05409   0.00003   0.00020   0.00005   0.00025   2.05434
   A104       2.36767  -0.00003  -0.00020  -0.00011  -0.00031   2.36736
   A105       1.87459   0.00002   0.00051   0.00004   0.00055   1.87514
   A106       1.78315  -0.00001   0.00002  -0.00005  -0.00003   1.78312
   A107       1.86692   0.00000  -0.00001  -0.00010  -0.00011   1.86680
   A108       1.76318   0.00000  -0.00021   0.00012  -0.00009   1.76309
   A109       1.85742  -0.00001  -0.00020  -0.00010  -0.00031   1.85711
   A110       2.28833   0.00000   0.00003   0.00011   0.00014   2.28847
   A111       2.25496  -0.00002  -0.00007   0.00015   0.00009   2.25505
   A112       2.00514   0.00001   0.00024   0.00026   0.00051   2.00565
   A113       1.97255   0.00001  -0.00025   0.00030   0.00005   1.97261
   A114       1.26556   0.00001   0.00018  -0.00114  -0.00096   1.26460
   A115       3.03121   0.00001  -0.00018  -0.00029  -0.00047   3.03074
    D1        3.11113   0.00000   0.00017  -0.00015   0.00002   3.11114
    D2        1.02320   0.00000   0.00022  -0.00015   0.00007   1.02326
    D3       -1.01804   0.00000   0.00018  -0.00015   0.00003  -1.01801
    D4        1.02186   0.00000   0.00018  -0.00015   0.00004   1.02190
    D5       -1.06607   0.00000   0.00023  -0.00015   0.00009  -1.06598
    D6       -3.10730   0.00000   0.00020  -0.00015   0.00005  -3.10725
    D7       -1.08689   0.00000   0.00019  -0.00017   0.00003  -1.08686
    D8        3.10836   0.00000   0.00024  -0.00017   0.00008   3.10844
    D9        1.06713   0.00000   0.00021  -0.00017   0.00004   1.06717
   D10       -1.80626   0.00000   0.00052  -0.00033   0.00019  -1.80607
   D11        1.23177   0.00000   0.00029  -0.00036  -0.00007   1.23170
   D12        0.29872   0.00000   0.00044  -0.00031   0.00013   0.29884
   D13       -2.94643   0.00000   0.00021  -0.00034  -0.00013  -2.94656
   D14        2.33251   0.00000   0.00053  -0.00028   0.00026   2.33277
   D15       -0.91264   0.00000   0.00030  -0.00030   0.00000  -0.91264
   D16        3.03623  -0.00001  -0.00038  -0.00020  -0.00058   3.03565
   D17       -0.12720   0.00000  -0.00030   0.00006  -0.00025  -0.12745
   D18       -0.01591  -0.00001  -0.00018  -0.00018  -0.00036  -0.01627
   D19        3.10384   0.00000  -0.00011   0.00008  -0.00003   3.10381
   D20       -3.05283   0.00001   0.00040   0.00007   0.00047  -3.05235
   D21        0.10081   0.00001   0.00005   0.00024   0.00030   0.10111
   D22        0.00806   0.00001   0.00022   0.00005   0.00027   0.00833
   D23       -3.12149   0.00001  -0.00013   0.00022   0.00009  -3.12139
   D24        0.01812   0.00001   0.00008   0.00024   0.00032   0.01845
   D25       -2.96279   0.00000  -0.00024  -0.00003  -0.00027  -2.96306
   D26       -3.10296   0.00000   0.00000   0.00001   0.00001  -3.10295
   D27        0.19931  -0.00001  -0.00032  -0.00027  -0.00058   0.19873
   D28        0.00309   0.00000  -0.00019   0.00011  -0.00008   0.00301
   D29       -3.11598   0.00000   0.00006  -0.00008  -0.00001  -3.11599
   D30        3.13259   0.00000   0.00017  -0.00007   0.00010   3.13269
   D31        0.01352  -0.00001   0.00042  -0.00025   0.00017   0.01369
   D32       -0.01283  -0.00001   0.00007  -0.00021  -0.00014  -0.01297
   D33        2.93752   0.00000   0.00040   0.00017   0.00057   2.93809
   D34        3.10554   0.00000  -0.00019  -0.00002  -0.00021   3.10532
   D35       -0.22730   0.00000   0.00014   0.00036   0.00050  -0.22680
   D36        1.63269   0.00000   0.00023   0.00050   0.00072   1.63341
   D37       -2.80364   0.00001   0.00017   0.00062   0.00079  -2.80285
   D38       -0.35553   0.00001   0.00023   0.00065   0.00087  -0.35465
   D39       -1.29850   0.00000  -0.00015   0.00010  -0.00005  -1.29855
   D40        0.54836   0.00000  -0.00021   0.00022   0.00001   0.54838
   D41        2.99647   0.00000  -0.00015   0.00025   0.00009   2.99657
   D42        1.10805   0.00000   0.00021  -0.00010   0.00011   1.10816
   D43       -3.06814   0.00000   0.00021  -0.00012   0.00010  -3.06804
   D44       -1.02299   0.00000   0.00029  -0.00007   0.00021  -1.02277
   D45       -0.98211   0.00000   0.00022  -0.00011   0.00011  -0.98200
   D46        1.12489   0.00000   0.00022  -0.00013   0.00009   1.12498
   D47       -3.11315   0.00000   0.00029  -0.00008   0.00021  -3.11294
   D48       -3.07560   0.00000   0.00022  -0.00009   0.00012  -3.07547
   D49       -0.96860   0.00000   0.00022  -0.00011   0.00011  -0.96849
   D50        1.07655   0.00000   0.00030  -0.00007   0.00023   1.07678
   D51       -1.02184  -0.00001   0.00021  -0.00007   0.00015  -1.02170
   D52        1.07475   0.00000   0.00019  -0.00001   0.00017   1.07492
   D53       -3.12517   0.00000   0.00021   0.00001   0.00022  -3.12495
   D54        3.13934   0.00000   0.00019  -0.00005   0.00013   3.13947
   D55       -1.04725   0.00000   0.00016   0.00000   0.00016  -1.04709
   D56        1.03602   0.00000   0.00018   0.00002   0.00020   1.03622
   D57        1.12156   0.00000   0.00014  -0.00004   0.00010   1.12166
   D58       -3.06503   0.00000   0.00011   0.00001   0.00013  -3.06491
   D59       -0.98176   0.00001   0.00014   0.00003   0.00017  -0.98159
   D60       -1.17609   0.00000   0.00014   0.00020   0.00034  -1.17575
   D61        1.92568  -0.00001   0.00007   0.00023   0.00030   1.92598
   D62        2.98659   0.00001   0.00020   0.00019   0.00039   2.98698
   D63       -0.19483   0.00000   0.00013   0.00022   0.00035  -0.19448
   D64        0.93272  -0.00001   0.00011   0.00011   0.00022   0.93294
   D65       -2.24870  -0.00001   0.00004   0.00014   0.00018  -2.24852
   D66       -3.03437   0.00000   0.00015   0.00024   0.00039  -3.03398
   D67        0.14674   0.00000   0.00021   0.00022   0.00043   0.14717
   D68        2.90329   0.00000   0.00005  -0.00009  -0.00004   2.90325
   D69       -0.28150  -0.00001  -0.00002  -0.00006  -0.00009  -0.28158
   D70       -2.10194   0.00000   0.00168   0.00218   0.00386  -2.09808
   D71        0.91451  -0.00001  -0.00002   0.00089   0.00086   0.91537
   D72       -1.02939   0.00000   0.00011   0.00011   0.00022  -1.02917
   D73        1.06887   0.00000   0.00015   0.00004   0.00019   1.06906
   D74        3.10398   0.00000   0.00015   0.00003   0.00018   3.10416
   D75       -3.11953   0.00000   0.00011   0.00012   0.00023  -3.11930
   D76       -1.02127   0.00000   0.00015   0.00006   0.00020  -1.02107
   D77        1.01384   0.00000   0.00015   0.00004   0.00019   1.01402
   D78        1.07428   0.00001   0.00011   0.00012   0.00023   1.07451
   D79       -3.11065   0.00000   0.00015   0.00006   0.00021  -3.11044
   D80       -1.07554   0.00000   0.00015   0.00005   0.00019  -1.07535
   D81        1.76263   0.00000   0.00030  -0.00017   0.00013   1.76276
   D82       -1.28795   0.00000   0.00032  -0.00023   0.00009  -1.28786
   D83       -0.34766   0.00000   0.00031  -0.00014   0.00017  -0.34749
   D84        2.88495   0.00000   0.00032  -0.00020   0.00013   2.88508
   D85       -2.37786   0.00000   0.00029  -0.00012   0.00017  -2.37769
   D86        0.85475   0.00000   0.00030  -0.00018   0.00012   0.85488
   D87       -3.04855   0.00000   0.00004   0.00002   0.00006  -3.04850
   D88        0.15851   0.00000   0.00010   0.00008   0.00018   0.15869
   D89        0.01402   0.00001   0.00002   0.00008   0.00010   0.01412
   D90       -3.06210   0.00000   0.00008   0.00014   0.00022  -3.06188
   D91        3.06631  -0.00001   0.00001  -0.00025  -0.00024   3.06607
   D92       -0.09979  -0.00001   0.00015  -0.00004   0.00011  -0.09968
   D93       -0.00507  -0.00001   0.00001  -0.00028  -0.00027  -0.00534
   D94        3.11202   0.00000   0.00014  -0.00007   0.00007   3.11209
   D95       -0.01803   0.00000  -0.00004   0.00015   0.00012  -0.01792
   D96        3.05454  -0.00001  -0.00100   0.00008  -0.00091   3.05362
   D97        3.06383   0.00000  -0.00010   0.00009   0.00000   3.06383
   D98       -0.14678  -0.00001  -0.00106   0.00002  -0.00103  -0.14782
   D99       -0.00615   0.00001  -0.00003   0.00039   0.00036  -0.00579
   D100       3.10985   0.00000   0.00001   0.00015   0.00016   3.11001
   D101      -3.12315   0.00000  -0.00017   0.00018   0.00002  -3.12313
   D102      -0.00715   0.00000  -0.00012  -0.00006  -0.00018  -0.00733
   D103       0.01464   0.00000   0.00004  -0.00033  -0.00029   0.01435
   D104      -3.04945   0.00000   0.00113  -0.00022   0.00091  -3.04854
   D105      -3.10070   0.00000  -0.00001  -0.00008  -0.00009  -3.10079
   D106       0.11840   0.00001   0.00108   0.00003   0.00111   0.11951
   D107      -1.18285   0.00000   0.00035   0.00048   0.00083  -1.18202
   D108      -3.04379   0.00000   0.00025   0.00048   0.00073  -3.04306
   D109       0.81174   0.00001   0.00048   0.00033   0.00081   0.81255
   D110       1.87122   0.00000  -0.00087   0.00037  -0.00050   1.87072
   D111       0.01028   0.00000  -0.00097   0.00036  -0.00060   0.00967
   D112      -2.41738   0.00000  -0.00074   0.00022  -0.00052  -2.41790
   D113      -1.05777   0.00000  -0.00003  -0.00001  -0.00004  -1.05781
   D114       3.09905   0.00000  -0.00002   0.00002  -0.00001   3.09904
   D115       1.07040   0.00000  -0.00005   0.00008   0.00003   1.07043
   D116       1.06161   0.00000   0.00002  -0.00001   0.00001   1.06162
   D117      -1.06476   0.00000   0.00002   0.00002   0.00004  -1.06472
   D118      -3.09340   0.00000   0.00000   0.00008   0.00008  -3.09333
   D119      -3.13986   0.00000   0.00000   0.00000  -0.00001  -3.13987
   D120       1.01696   0.00000   0.00000   0.00002   0.00002   1.01698
   D121      -1.01169   0.00000  -0.00002   0.00009   0.00006  -1.01163
   D122       0.03159   0.00000   0.00029  -0.00002   0.00027   0.03186
   D123      -3.10819   0.00000   0.00020   0.00042   0.00061  -3.10757
   D124       2.15477   0.00000   0.00026  -0.00004   0.00022   2.15498
   D125      -0.98501   0.00000   0.00017   0.00039   0.00056  -0.98445
   D126      -2.09280   0.00000   0.00033  -0.00008   0.00025  -2.09254
   D127       1.05061   0.00000   0.00024   0.00036   0.00060   1.05121
   D128      -3.13857   0.00001   0.00009   0.00017   0.00026  -3.13831
   D129       0.01004   0.00000   0.00004   0.00025   0.00029   0.01033
   D130       0.00148   0.00001   0.00016  -0.00020  -0.00003   0.00145
   D131      -3.13310   0.00000   0.00012  -0.00012  -0.00001  -3.13310
   D132       3.13891   0.00000   0.00001  -0.00004  -0.00003   3.13888
   D133      -0.00054  -0.00001   0.00009  -0.00041  -0.00032  -0.00086
   D134      -0.00126   0.00000  -0.00006   0.00030   0.00024  -0.00102
   D135      -3.14072  -0.00001   0.00002  -0.00007  -0.00005  -3.14077
   D136      -0.00117  -0.00001  -0.00021   0.00002  -0.00019  -0.00136
   D137       3.07641  -0.00001  -0.00007  -0.00052  -0.00059   3.07581
   D138       3.13394  -0.00001  -0.00017  -0.00005  -0.00021   3.13372
   D139      -0.07167   0.00000  -0.00003  -0.00059  -0.00062  -0.07229
   D140       0.00059  -0.00001  -0.00007  -0.00031  -0.00037   0.00022
   D141      -3.14008   0.00000   0.00002  -0.00011  -0.00009  -3.14017
   D142       3.14005   0.00000  -0.00015   0.00007  -0.00009   3.13996
   D143      -0.00062   0.00001  -0.00007   0.00027   0.00020  -0.00042
   D144       0.00034   0.00002   0.00017   0.00017   0.00034   0.00068
   D145      -3.06012   0.00001  -0.00004   0.00085   0.00081  -3.05930
   D146       3.14099   0.00000   0.00008  -0.00003   0.00005   3.14104
   D147       0.08053  -0.00001  -0.00012   0.00065   0.00053   0.08106
   D148      -1.00341  -0.00002   0.00025  -0.00048  -0.00023  -1.00364
   D149       0.92898   0.00001   0.00074  -0.00041   0.00032   0.92930
   D150       3.08487  -0.00001   0.00021  -0.00035  -0.00014   3.08473
   D151       2.05032  -0.00001   0.00046  -0.00122  -0.00076   2.04956
   D152      -2.30048   0.00002   0.00095  -0.00115  -0.00020  -2.30068
   D153      -0.14459   0.00000   0.00042  -0.00109  -0.00067  -0.14525
   D154      -1.54647   0.00000   0.00028  -0.00267  -0.00239  -1.54886
   D155       1.23139   0.00002   0.00006  -0.00012  -0.00006   1.23133
   D156       2.73691  -0.00002  -0.00020  -0.00262  -0.00282   2.73408
   D157      -0.76842  -0.00001  -0.00043  -0.00007  -0.00049  -0.76891
   D158       0.61717  -0.00001   0.00034  -0.00278  -0.00244   0.61473
   D159      -2.88815   0.00001   0.00012  -0.00023  -0.00011  -2.88826
   D160       2.14670   0.00002  -0.00011   0.00176   0.00164   2.14834
   D161      -0.63663   0.00000   0.00003  -0.00075  -0.00073  -0.63736
   D162       0.26701  -0.00002  -0.00174  -0.00268  -0.00442   0.26259
   D163       3.10438  -0.00001  -0.00190  -0.00058  -0.00248   3.10190
         Item               Value     Threshold  Converged?
 Maximum Force            0.000057     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.003945     0.001800     NO 
 RMS     Displacement     0.000686     0.001200     YES
 Predicted change in Energy=-2.562951D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.109280   -2.740440    3.020924
      2          6           0       -2.463800   -3.560622    1.870656
      3          6           0       -1.222512   -2.904568    1.340108
      4          6           0       -0.998948   -2.178460    0.182494
      5          7           0       -0.018075   -2.829928    2.058669
      6          6           0        0.876206   -2.074733    1.347446
      7          7           0        0.306679   -1.654159    0.205006
      8          6           0       -4.596492    0.097070    0.961898
      9          6           0       -4.961846    0.945401   -0.276326
     10          6           0       -4.937490    0.140146   -1.604515
     11          6           0       -3.577469   -0.480518   -1.874792
     12          8           0       -2.600703    0.422490   -2.132272
     13          8           0       -3.359710   -1.719030   -1.821584
     14          6           0       -1.770173    4.115931    2.644308
     15          6           0       -1.703802    4.248658    1.098780
     16          6           0       -0.657411    3.354114    0.500122
     17          6           0       -0.746403    2.129933   -0.140615
     18          7           0        0.718875    3.614499    0.598916
     19          6           0        1.409326    2.572231    0.040046
     20          7           0        0.546142    1.646447   -0.409198
     21          6           0        5.501930    0.185952    2.380086
     22          6           0        6.049572   -0.188979    0.984154
     23          6           0        4.951361   -0.312979   -0.036639
     24          6           0        3.587133   -0.115891    0.076679
     25          7           0        5.145328   -0.680324   -1.377513
     26          6           0        3.931368   -0.696309   -2.018393
     27          7           0        2.960597   -0.357160   -1.158826
     28         30           0        0.871602   -0.244839   -1.228973
     29          1           0       -4.028372   -3.229927    3.363974
     30          1           0       -3.365043   -1.731764    2.684317
     31          1           0       -2.436578   -2.654650    3.885181
     32          1           0       -3.174779   -3.652851    1.043129
     33          1           0       -2.246631   -4.580651    2.218278
     34          1           0       -1.677429   -2.025200   -0.646926
     35          1           0        0.160620   -3.272662    2.951354
     36          1           0        1.886434   -1.880709    1.666942
     37          1           0       -3.564575   -0.271607    0.896366
     38          1           0       -5.258821   -0.774187    1.047660
     39          1           0       -4.691498    0.687650    1.882933
     40          1           0       -5.969994    1.363176   -0.150953
     41          1           0       -4.273177    1.797105   -0.366323
     42          1           0       -5.673943   -0.669401   -1.568899
     43          1           0       -5.189180    0.809392   -2.436489
     44          1           0       -1.992987    3.083087    2.936579
     45          1           0       -2.557261    4.763270    3.048100
     46          1           0       -0.823091    4.407339    3.117261
     47          1           0       -2.673951    3.980498    0.666771
     48          1           0       -1.517877    5.296296    0.823237
     49          1           0       -1.627245    1.599330   -0.470675
     50          1           0        1.130570    4.448729    0.998343
     51          1           0        2.482938    2.532767   -0.040466
     52          1           0        4.980524    1.150821    2.359101
     53          1           0        4.810635   -0.578536    2.755561
     54          1           0        6.326038    0.269421    3.096319
     55          1           0        6.602057   -1.137418    1.051483
     56          1           0        6.774948    0.571428    0.660007
     57          1           0        3.027871    0.183420    0.947070
     58          1           0        6.036842   -0.900573   -1.805843
     59          1           0        3.798999   -0.948046   -3.058559
     60          8           0       -0.350071   -0.417111   -2.692920
     61          1           0       -0.295159   -0.992171   -3.474418
     62          1           0       -1.629542    0.019769   -2.434906
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728872      0.0966420      0.0852385
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.0545746920 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75901.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000031   -0.000038   -0.000020 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753657     A.U. after    7 cycles
            NFock=  7  Conv=0.67D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20124 LenP2D=   75901.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010805    0.000003979   -0.000017540
      3        6           0.000037557   -0.000013552    0.000031672
      4        6          -0.000015234    0.000006413   -0.000013884
      5        7          -0.000047922    0.000026132    0.000006117
      6        6           0.000015393   -0.000006525   -0.000024205
      7        7           0.000007239   -0.000018873    0.000006061
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000013828   -0.000007140    0.000032722
     10        6          -0.000010738    0.000009989   -0.000030067
     11        6          -0.000004894   -0.000039817    0.000000044
     12        8          -0.000027476   -0.000003799    0.000033868
     13        8          -0.000003368   -0.000016309    0.000012507
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000020563   -0.000016414   -0.000014559
     16        6           0.000082553    0.000063451    0.000016543
     17        6          -0.000021811   -0.000022292   -0.000018307
     18        7          -0.000050867   -0.000025124    0.000026215
     19        6           0.000005070   -0.000009217   -0.000022765
     20        7          -0.000009930    0.000002884    0.000003917
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000030172    0.000001785    0.000021910
     23        6           0.000054747   -0.000038925   -0.000078895
     24        6          -0.000036503    0.000025708   -0.000005108
     25        7          -0.000003861    0.000015882    0.000071255
     26        6          -0.000011875   -0.000007952   -0.000024761
     27        7          -0.000022593   -0.000011468    0.000031319
     28       30           0.000057992    0.000029238    0.000019883
     29        1          -0.000000712   -0.000000028   -0.000001996
     30        1          -0.000001394    0.000001396    0.000001526
     31        1           0.000000157   -0.000003885   -0.000001957
     32        1           0.000004714    0.000000287    0.000001058
     33        1          -0.000002156   -0.000003819    0.000002639
     34        1          -0.000002552    0.000005350    0.000007449
     35        1           0.000010683   -0.000012371   -0.000008961
     36        1          -0.000005183    0.000008065    0.000010725
     37        1           0.000006882   -0.000007933    0.000007288
     38        1           0.000003147   -0.000000206    0.000001025
     39        1           0.000002171    0.000003383    0.000000625
     40        1          -0.000004619   -0.000004553    0.000000946
     41        1          -0.000001572   -0.000002504   -0.000008449
     42        1          -0.000004476    0.000002773    0.000004368
     43        1           0.000004510    0.000000142    0.000007940
     44        1          -0.000002466   -0.000000150   -0.000000520
     45        1          -0.000001116    0.000001975    0.000001050
     46        1          -0.000002545    0.000002168    0.000002398
     47        1           0.000004108   -0.000007864   -0.000002448
     48        1          -0.000006607   -0.000002121    0.000004675
     49        1          -0.000005662    0.000008489    0.000001788
     50        1           0.000009346   -0.000000786   -0.000006156
     51        1           0.000002012    0.000005580   -0.000002437
     52        1          -0.000003360    0.000000948    0.000003799
     53        1          -0.000003173    0.000001674    0.000000483
     54        1          -0.000001596    0.000002446   -0.000003923
     55        1           0.000005117   -0.000000713   -0.000002979
     56        1           0.000002510   -0.000000460    0.000001823
     57        1           0.000007158    0.000003395    0.000002620
     58        1          -0.000002796    0.000012554   -0.000014881
     59        1           0.000004420   -0.000006204    0.000001991
     60        8          -0.000081760   -0.000085011    0.000005331
     61        1           0.000036186    0.000004858   -0.000012721
     62        1           0.000074322    0.000116806   -0.000052873
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000116806 RMS     0.000023001

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000060186 RMS     0.000009483
 Search for a local minimum.
 Step number  41 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39   40   41
 DE= -4.43D-07 DEPred=-2.56D-07 R= 1.73D+00
 Trust test= 1.73D+00 RLast= 9.55D-03 DXMaxT set to 1.68D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  0
     Eigenvalues ---    0.00023   0.00078   0.00136   0.00188   0.00202
     Eigenvalues ---    0.00231   0.00244   0.00252   0.00391   0.00493
     Eigenvalues ---    0.00518   0.00859   0.00879   0.01047   0.01376
     Eigenvalues ---    0.01405   0.01488   0.01535   0.01835   0.01885
     Eigenvalues ---    0.01901   0.01938   0.01981   0.02028   0.02105
     Eigenvalues ---    0.02185   0.02231   0.02299   0.02485   0.02583
     Eigenvalues ---    0.02904   0.03009   0.03294   0.03570   0.03908
     Eigenvalues ---    0.04034   0.04067   0.04168   0.04228   0.04385
     Eigenvalues ---    0.04572   0.04623   0.04798   0.04946   0.04968
     Eigenvalues ---    0.05312   0.05351   0.05368   0.05371   0.05392
     Eigenvalues ---    0.05418   0.05457   0.05468   0.05516   0.05535
     Eigenvalues ---    0.05549   0.06015   0.07558   0.08420   0.08997
     Eigenvalues ---    0.09246   0.09294   0.09377   0.09503   0.10507
     Eigenvalues ---    0.10997   0.11256   0.12286   0.12515   0.12656
     Eigenvalues ---    0.12812   0.12885   0.13177   0.13643   0.14861
     Eigenvalues ---    0.15472   0.15679   0.15846   0.15909   0.15964
     Eigenvalues ---    0.15984   0.15990   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16002   0.16005   0.16006   0.16008   0.16014
     Eigenvalues ---    0.16024   0.16039   0.16055   0.16070   0.16124
     Eigenvalues ---    0.16211   0.16441   0.17226   0.17554   0.18764
     Eigenvalues ---    0.21088   0.21641   0.22117   0.22320   0.22471
     Eigenvalues ---    0.22783   0.22893   0.23113   0.23215   0.23541
     Eigenvalues ---    0.23609   0.24147   0.24676   0.24750   0.26432
     Eigenvalues ---    0.26892   0.27122   0.27613   0.27886   0.28896
     Eigenvalues ---    0.29852   0.30630   0.31862   0.32033   0.32722
     Eigenvalues ---    0.33794   0.33857   0.33907   0.33937   0.33947
     Eigenvalues ---    0.33984   0.34008   0.34021   0.34060   0.34115
     Eigenvalues ---    0.34132   0.34158   0.34201   0.34232   0.34273
     Eigenvalues ---    0.34293   0.34307   0.34352   0.34370   0.34405
     Eigenvalues ---    0.34441   0.34941   0.35638   0.36001   0.36210
     Eigenvalues ---    0.36359   0.36418   0.36454   0.39178   0.39750
     Eigenvalues ---    0.40455   0.42880   0.43092   0.43235   0.45042
     Eigenvalues ---    0.45367   0.45493   0.45582   0.45607   0.45648
     Eigenvalues ---    0.46431   0.49840   0.50073   0.50399   0.54243
     Eigenvalues ---    0.54542   0.55415   0.58347   0.704171000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-6.47501433D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30461    0.06006   -0.54432    0.02682    0.15283
 Iteration  1 RMS(Cart)=  0.00079564 RMS(Int)=  0.00000077
 Iteration  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000053
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00000   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391  -0.00001   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00002   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652  -0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00002   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501  -0.00001   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00000   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00001   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747   0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660   0.00000   0.00000   0.00000   0.00000   4.33660
    R1        2.93514   0.00000   0.00007  -0.00001   0.00006   2.93520
    R2        2.07183   0.00000   0.00000   0.00000   0.00000   2.07182
    R3        2.06676   0.00000   0.00001   0.00000   0.00001   2.06677
    R4        2.07597   0.00000  -0.00001   0.00000  -0.00001   2.07596
    R5        2.83628   0.00000   0.00000   0.00000   0.00000   2.83628
    R6        2.06905   0.00000  -0.00001   0.00000  -0.00001   2.06904
    R7        2.07738   0.00000  -0.00002   0.00001   0.00000   2.07738
    R8        2.61663   0.00001   0.00002   0.00001   0.00002   2.61665
    R9        2.65408  -0.00003  -0.00003  -0.00002  -0.00005   2.65403
   R10        2.65912   0.00000   0.00004  -0.00001   0.00002   2.65914
   R11        2.04559   0.00000   0.00001  -0.00001   0.00000   2.04559
   R12        2.58823   0.00001  -0.00004   0.00003  -0.00001   2.58822
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53985  -0.00001   0.00001   0.00000   0.00000   2.53985
   R15        2.03555   0.00000   0.00001   0.00000   0.00000   2.03555
   R16        3.94660   0.00001  -0.00023   0.00002  -0.00021   3.94639
   R17        2.91921  -0.00001   0.00000  -0.00004  -0.00004   2.91917
   R18        2.07446   0.00001   0.00000   0.00001   0.00001   2.07447
   R19        2.07451   0.00000   0.00000   0.00000   0.00000   2.07451
   R20        2.07536   0.00000   0.00000   0.00001   0.00000   2.07536
   R21        2.93554   0.00001   0.00013  -0.00002   0.00011   2.93565
   R22        2.07579   0.00000  -0.00001   0.00001   0.00000   2.07579
   R23        2.07678   0.00000  -0.00002   0.00000  -0.00002   2.07676
   R24        2.87085   0.00001  -0.00003   0.00003   0.00001   2.87085
   R25        2.06923   0.00000  -0.00002   0.00001  -0.00001   2.06922
   R26        2.07304  -0.00001  -0.00002   0.00000  -0.00002   2.07302
   R27        2.56042   0.00004  -0.00002   0.00004   0.00002   2.56043
   R28        2.37848   0.00001  -0.00002   0.00001  -0.00001   2.37846
   R29        2.06744   0.00003   0.00001   0.00008   0.00009   2.06753
   R30        6.72160   0.00001  -0.00015   0.00237   0.00222   6.72382
   R31        2.93406   0.00000   0.00001   0.00000   0.00002   2.93407
   R32        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R33        2.07147   0.00000   0.00000   0.00001   0.00000   2.07148
   R34        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R35        2.83681   0.00000  -0.00001  -0.00001  -0.00001   2.83680
   R36        2.06986   0.00000   0.00000   0.00000   0.00000   2.06986
   R37        2.07701   0.00000  -0.00001   0.00000  -0.00001   2.07700
   R38        2.61649   0.00002   0.00002   0.00002   0.00004   2.61653
   R39        2.65352  -0.00004  -0.00001  -0.00005  -0.00006   2.65346
   R40        2.65678   0.00000  -0.00003   0.00002  -0.00001   2.65676
   R41        2.04087   0.00000   0.00001   0.00000   0.00001   2.04089
   R42        2.58788   0.00001   0.00001   0.00002   0.00003   2.58790
   R43        1.91318   0.00000   0.00000   0.00000   0.00000   1.91318
   R44        2.53814   0.00000   0.00000  -0.00001  -0.00001   2.53813
   R45        2.03589   0.00000   0.00000   0.00000   0.00001   2.03590
   R46        3.94356   0.00000  -0.00011   0.00006  -0.00005   3.94351
   R47        2.92090   0.00000   0.00006  -0.00003   0.00002   2.92093
   R48        2.07292   0.00000  -0.00001   0.00001  -0.00001   2.07291
   R49        2.07295   0.00000  -0.00001   0.00001   0.00000   2.07294
   R50        2.06932   0.00000   0.00000  -0.00001   0.00000   2.06932
   R51        2.84306   0.00000  -0.00001   0.00000  -0.00001   2.84305
   R52        2.07811   0.00000  -0.00001   0.00001   0.00000   2.07811
   R53        2.07823   0.00000  -0.00001   0.00001   0.00000   2.07823
   R54        2.61357   0.00003   0.00004   0.00003   0.00008   2.61364
   R55        2.65270  -0.00005  -0.00006  -0.00006  -0.00012   2.65258
   R56        2.65722  -0.00002  -0.00013   0.00001  -0.00011   2.65711
   R57        2.03525   0.00000   0.00000   0.00000   0.00000   2.03525
   R58        2.59429   0.00001   0.00003   0.00001   0.00004   2.59433
   R59        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R60        2.53271   0.00001   0.00002   0.00001   0.00002   2.53273
   R61        2.03779   0.00000   0.00000   0.00000  -0.00001   2.03778
   R62        3.95555  -0.00003  -0.00012  -0.00010  -0.00021   3.95534
   R63        3.61788   0.00002   0.00008   0.00006   0.00014   3.61801
   R64        1.83649   0.00000   0.00001  -0.00002  -0.00001   1.83647
   R65        2.60102  -0.00002  -0.00020  -0.00011  -0.00030   2.60072
    A1        1.92234   0.00000  -0.00002   0.00000  -0.00002   1.92232
    A2        1.93507   0.00000  -0.00002   0.00002   0.00000   1.93506
    A3        1.94914   0.00000  -0.00003  -0.00001  -0.00004   1.94910
    A4        1.88812   0.00000   0.00001   0.00000   0.00001   1.88812
    A5        1.87763   0.00000   0.00002   0.00000   0.00002   1.87765
    A6        1.88947   0.00000   0.00005   0.00000   0.00004   1.88952
    A7        1.95483   0.00000  -0.00008   0.00003  -0.00006   1.95477
    A8        1.91171   0.00001   0.00000   0.00002   0.00002   1.91174
    A9        1.91547  -0.00001  -0.00005  -0.00001  -0.00006   1.91541
   A10        1.88251   0.00000  -0.00001  -0.00002  -0.00003   1.88248
   A11        1.93263   0.00000   0.00010  -0.00001   0.00009   1.93272
   A12        1.86411   0.00000   0.00005  -0.00001   0.00004   1.86415
   A13        2.28932  -0.00002  -0.00011  -0.00001  -0.00012   2.28920
   A14        2.15509   0.00002   0.00007   0.00001   0.00009   2.15518
   A15        1.83527   0.00000   0.00001   0.00001   0.00001   1.83528
   A16        1.90903   0.00000  -0.00002   0.00000  -0.00002   1.90901
   A17        2.23144   0.00000  -0.00004   0.00002  -0.00002   2.23142
   A18        2.14250   0.00000   0.00006  -0.00002   0.00004   2.14255
   A19        1.90029   0.00000   0.00001   0.00000   0.00001   1.90030
   A20        2.18864   0.00000   0.00001   0.00001   0.00002   2.18866
   A21        2.19418  -0.00001  -0.00002  -0.00001  -0.00003   2.19415
   A22        1.91480   0.00000   0.00001  -0.00001   0.00001   1.91480
   A23        2.16235   0.00000   0.00000   0.00000   0.00000   2.16235
   A24        2.20579   0.00001  -0.00002   0.00001   0.00000   2.20578
   A25        1.86521   0.00000  -0.00002   0.00001  -0.00001   1.86520
   A26        2.08453   0.00000  -0.00004   0.00013   0.00009   2.08462
   A27        2.31880   0.00000   0.00010  -0.00014  -0.00004   2.31877
   A28        1.93789   0.00001   0.00000   0.00006   0.00006   1.93795
   A29        1.93453   0.00000   0.00001   0.00000   0.00001   1.93454
   A30        1.93526  -0.00001   0.00002  -0.00003  -0.00001   1.93525
   A31        1.88102  -0.00001   0.00001  -0.00002  -0.00001   1.88100
   A32        1.88808   0.00000  -0.00001  -0.00002  -0.00003   1.88805
   A33        1.88502   0.00000  -0.00002   0.00001  -0.00001   1.88501
   A34        1.97899   0.00002  -0.00003   0.00005   0.00002   1.97902
   A35        1.91181  -0.00001   0.00003  -0.00004  -0.00001   1.91180
   A36        1.92094   0.00000   0.00004   0.00001   0.00005   1.92099
   A37        1.88507   0.00000  -0.00002  -0.00001  -0.00004   1.88504
   A38        1.89853  -0.00001  -0.00007  -0.00003  -0.00010   1.89842
   A39        1.86473   0.00000   0.00006   0.00001   0.00007   1.86480
   A40        1.95836  -0.00001  -0.00015   0.00000  -0.00015   1.95821
   A41        1.92292   0.00000  -0.00004   0.00000  -0.00004   1.92288
   A42        1.90562   0.00000  -0.00004  -0.00001  -0.00005   1.90557
   A43        1.88162   0.00001   0.00012   0.00001   0.00012   1.88174
   A44        1.89622   0.00000   0.00005  -0.00001   0.00004   1.89627
   A45        1.89800   0.00000   0.00007   0.00002   0.00008   1.89808
   A46        1.98985  -0.00002  -0.00008  -0.00006  -0.00014   1.98972
   A47        2.15242   0.00001   0.00006  -0.00002   0.00004   2.15246
   A48        2.14019   0.00002   0.00002   0.00008   0.00009   2.14028
   A49        2.03440  -0.00002   0.00015   0.00007   0.00023   2.03463
   A50        1.49907   0.00000  -0.00006  -0.00037  -0.00042   1.49865
   A51        1.93329   0.00000  -0.00002   0.00000  -0.00001   1.93328
   A52        1.92505   0.00000  -0.00001  -0.00001  -0.00002   1.92502
   A53        1.94896   0.00000   0.00002   0.00001   0.00003   1.94899
   A54        1.88833   0.00000   0.00001   0.00000   0.00000   1.88833
   A55        1.88654   0.00000   0.00001   0.00002   0.00003   1.88657
   A56        1.87963   0.00000  -0.00001  -0.00001  -0.00002   1.87960
   A57        1.95608   0.00000   0.00000   0.00001   0.00000   1.95608
   A58        1.91114   0.00000  -0.00005   0.00003  -0.00002   1.91113
   A59        1.91587  -0.00001   0.00001  -0.00002  -0.00001   1.91585
   A60        1.89042  -0.00001  -0.00004  -0.00004  -0.00008   1.89034
   A61        1.92848   0.00001   0.00006   0.00003   0.00009   1.92856
   A62        1.85908   0.00000   0.00002   0.00000   0.00003   1.85911
   A63        2.30044  -0.00006  -0.00011  -0.00012  -0.00023   2.30021
   A64        2.14676   0.00005   0.00010   0.00010   0.00020   2.14696
   A65        1.83331   0.00001   0.00000   0.00002   0.00001   1.83332
   A66        1.91067  -0.00001   0.00000  -0.00002  -0.00002   1.91065
   A67        2.25008  -0.00001  -0.00005  -0.00002  -0.00007   2.25001
   A68        2.12058   0.00001   0.00004   0.00005   0.00009   2.12067
   A69        1.90109   0.00000   0.00000   0.00000   0.00000   1.90109
   A70        2.18845   0.00001   0.00001   0.00003   0.00004   2.18849
   A71        2.19336  -0.00001   0.00000  -0.00004  -0.00004   2.19332
   A72        1.91461   0.00000   0.00000   0.00000  -0.00001   1.91460
   A73        2.16616   0.00000   0.00003  -0.00002   0.00001   2.16617
   A74        2.20210   0.00000  -0.00002   0.00002   0.00000   2.20210
   A75        1.86493   0.00000   0.00001   0.00000   0.00001   1.86494
   A76        2.12951   0.00002  -0.00016  -0.00014  -0.00030   2.12921
   A77        2.28610  -0.00001   0.00009   0.00016   0.00025   2.28635
   A78        1.94389   0.00001   0.00000   0.00001   0.00001   1.94390
   A79        1.94267   0.00000  -0.00002   0.00002   0.00000   1.94267
   A80        1.92043   0.00000  -0.00004   0.00000  -0.00004   1.92039
   A81        1.89653   0.00000   0.00005  -0.00003   0.00001   1.89655
   A82        1.87883   0.00000  -0.00001   0.00000  -0.00002   1.87882
   A83        1.87918   0.00000   0.00002   0.00001   0.00003   1.87921
   A84        1.95426   0.00001  -0.00004   0.00005   0.00001   1.95427
   A85        1.90913   0.00000  -0.00002   0.00000  -0.00002   1.90911
   A86        1.90939   0.00000  -0.00002   0.00000  -0.00002   1.90937
   A87        1.91473   0.00000   0.00001  -0.00002   0.00000   1.91472
   A88        1.91609   0.00000   0.00007   0.00000   0.00007   1.91616
   A89        1.85772   0.00000  -0.00001  -0.00003  -0.00004   1.85769
   A90        2.28193  -0.00004  -0.00019  -0.00002  -0.00021   2.28172
   A91        2.17586   0.00003   0.00019   0.00002   0.00021   2.17607
   A92        1.82539   0.00001  -0.00001   0.00001   0.00000   1.82539
   A93        1.92098   0.00000   0.00000  -0.00001   0.00000   1.92097
   A94        2.23703  -0.00001  -0.00005  -0.00001  -0.00007   2.23697
   A95        2.12516   0.00001   0.00005   0.00002   0.00007   2.12522
   A96        1.90369   0.00001   0.00001   0.00001   0.00002   1.90371
   A97        2.19226   0.00001   0.00000   0.00004   0.00004   2.19231
   A98        2.18723  -0.00002  -0.00001  -0.00005  -0.00006   2.18717
   A99        1.91575  -0.00001  -0.00004   0.00001  -0.00004   1.91571
   A100       2.16707   0.00000  -0.00002  -0.00002  -0.00004   2.16703
   A101       2.20037   0.00001   0.00006   0.00001   0.00007   2.20044
   A102       1.85897   0.00000   0.00004  -0.00002   0.00002   1.85899
   A103       2.05434   0.00001   0.00018   0.00003   0.00021   2.05454
   A104       2.36736  -0.00001  -0.00024  -0.00003  -0.00027   2.36709
   A105       1.87514   0.00000   0.00032  -0.00001   0.00031   1.87545
   A106       1.78312   0.00000   0.00001  -0.00007  -0.00006   1.78306
   A107       1.86680   0.00000  -0.00005  -0.00005  -0.00010   1.86670
   A108       1.76309   0.00000   0.00003   0.00006   0.00009   1.76318
   A109       1.85711   0.00000  -0.00018  -0.00003  -0.00021   1.85690
   A110       2.28847   0.00000  -0.00002   0.00009   0.00006   2.28854
   A111       2.25505  -0.00001   0.00001   0.00011   0.00013   2.25518
   A112       2.00565  -0.00001   0.00004   0.00014   0.00018   2.00583
   A113       1.97261   0.00003  -0.00001   0.00033   0.00032   1.97293
   A114       1.26460  -0.00001   0.00006  -0.00111  -0.00105   1.26355
   A115       3.03074   0.00002  -0.00002  -0.00012  -0.00014   3.03060
    D1        3.11114   0.00000  -0.00009  -0.00018  -0.00026   3.11088
    D2        1.02326   0.00000  -0.00002  -0.00018  -0.00020   1.02306
    D3       -1.01801   0.00000  -0.00005  -0.00018  -0.00023  -1.01824
    D4        1.02190   0.00000  -0.00007  -0.00019  -0.00026   1.02164
    D5       -1.06598   0.00000   0.00000  -0.00019  -0.00020  -1.06618
    D6       -3.10725   0.00000  -0.00004  -0.00018  -0.00022  -3.10748
    D7       -1.08686   0.00000  -0.00009  -0.00019  -0.00028  -1.08714
    D8        3.10844   0.00000  -0.00003  -0.00019  -0.00022   3.10822
    D9        1.06717   0.00000  -0.00006  -0.00018  -0.00025   1.06692
   D10       -1.80607  -0.00001  -0.00010  -0.00024  -0.00034  -1.80641
   D11        1.23170  -0.00001  -0.00048  -0.00013  -0.00061   1.23110
   D12        0.29884   0.00000  -0.00016  -0.00021  -0.00036   0.29848
   D13       -2.94656   0.00000  -0.00054  -0.00010  -0.00064  -2.94720
   D14        2.33277   0.00000  -0.00004  -0.00024  -0.00028   2.33249
   D15       -0.91264   0.00000  -0.00042  -0.00013  -0.00056  -0.91319
   D16        3.03565   0.00001  -0.00029   0.00019  -0.00010   3.03555
   D17       -0.12745   0.00000  -0.00014   0.00009  -0.00005  -0.12750
   D18       -0.01627   0.00001   0.00003   0.00010   0.00013  -0.01614
   D19        3.10381   0.00000   0.00018   0.00000   0.00018   3.10399
   D20       -3.05235   0.00000   0.00029  -0.00009   0.00020  -3.05215
   D21        0.10111   0.00001   0.00037   0.00007   0.00044   0.10154
   D22        0.00833  -0.00001  -0.00001  -0.00001  -0.00002   0.00831
   D23       -3.12139   0.00000   0.00007   0.00015   0.00022  -3.12118
   D24        0.01845  -0.00001  -0.00004  -0.00015  -0.00019   0.01825
   D25       -2.96306  -0.00001  -0.00032  -0.00011  -0.00043  -2.96349
   D26       -3.10295   0.00000  -0.00018  -0.00006  -0.00024  -3.10319
   D27        0.19873   0.00000  -0.00047  -0.00001  -0.00048   0.19825
   D28        0.00301   0.00000  -0.00001  -0.00009  -0.00010   0.00291
   D29       -3.11599   0.00000   0.00003  -0.00014  -0.00011  -3.11610
   D30        3.13269  -0.00001  -0.00009  -0.00025  -0.00034   3.13235
   D31        0.01369  -0.00001  -0.00005  -0.00030  -0.00035   0.01334
   D32       -0.01297   0.00000   0.00003   0.00015   0.00017  -0.01280
   D33        2.93809   0.00000   0.00035   0.00013   0.00048   2.93857
   D34        3.10532   0.00001  -0.00001   0.00020   0.00019   3.10551
   D35       -0.22680   0.00000   0.00031   0.00019   0.00050  -0.22631
   D36        1.63341   0.00000   0.00046  -0.00001   0.00045   1.63386
   D37       -2.80285   0.00000   0.00059   0.00003   0.00062  -2.80222
   D38       -0.35465  -0.00001   0.00054   0.00005   0.00059  -0.35407
   D39       -1.29855   0.00000   0.00010   0.00002   0.00012  -1.29843
   D40        0.54838   0.00000   0.00023   0.00006   0.00029   0.54867
   D41        2.99657  -0.00001   0.00018   0.00008   0.00026   2.99683
   D42        1.10816   0.00000   0.00001  -0.00003  -0.00003   1.10814
   D43       -3.06804   0.00000  -0.00002  -0.00004  -0.00006  -3.06810
   D44       -1.02277   0.00000   0.00009  -0.00004   0.00005  -1.02272
   D45       -0.98200   0.00000  -0.00001  -0.00004  -0.00005  -0.98205
   D46        1.12498   0.00000  -0.00004  -0.00005  -0.00009   1.12489
   D47       -3.11294   0.00000   0.00008  -0.00005   0.00003  -3.11291
   D48       -3.07547   0.00000   0.00001  -0.00004  -0.00003  -3.07550
   D49       -0.96849   0.00000  -0.00002  -0.00004  -0.00007  -0.96856
   D50        1.07678   0.00000   0.00009  -0.00004   0.00005   1.07682
   D51       -1.02170   0.00000   0.00010   0.00003   0.00013  -1.02156
   D52        1.07492   0.00000   0.00013   0.00004   0.00017   1.07509
   D53       -3.12495   0.00000   0.00016   0.00005   0.00021  -3.12474
   D54        3.13947   0.00000   0.00010   0.00005   0.00015   3.13963
   D55       -1.04709   0.00000   0.00012   0.00006   0.00018  -1.04691
   D56        1.03622   0.00000   0.00016   0.00007   0.00023   1.03645
   D57        1.12166   0.00000   0.00008   0.00006   0.00014   1.12181
   D58       -3.06491   0.00000   0.00010   0.00007   0.00018  -3.06473
   D59       -0.98159   0.00000   0.00014   0.00008   0.00022  -0.98137
   D60       -1.17575   0.00000   0.00019  -0.00027  -0.00008  -1.17583
   D61        1.92598   0.00000   0.00012  -0.00037  -0.00024   1.92573
   D62        2.98698   0.00000   0.00025  -0.00028  -0.00003   2.98696
   D63       -0.19448   0.00000   0.00019  -0.00037  -0.00019  -0.19467
   D64        0.93294   0.00000   0.00008  -0.00029  -0.00022   0.93272
   D65       -2.24852  -0.00001   0.00002  -0.00039  -0.00038  -2.24890
   D66       -3.03398   0.00000   0.00032  -0.00001   0.00031  -3.03367
   D67        0.14717   0.00000   0.00038   0.00009   0.00047   0.14764
   D68        2.90325  -0.00001  -0.00013   0.00005  -0.00007   2.90318
   D69       -0.28158  -0.00001  -0.00020  -0.00005  -0.00025  -0.28184
   D70       -2.09808   0.00001   0.00257   0.00153   0.00410  -2.09398
   D71        0.91537   0.00000   0.00003   0.00093   0.00096   0.91633
   D72       -1.02917   0.00000   0.00020   0.00003   0.00023  -1.02894
   D73        1.06906   0.00000   0.00012   0.00000   0.00012   1.06918
   D74        3.10416   0.00000   0.00012   0.00001   0.00013   3.10428
   D75       -3.11930   0.00000   0.00021   0.00004   0.00026  -3.11905
   D76       -1.02107   0.00000   0.00013   0.00001   0.00014  -1.02093
   D77        1.01402   0.00000   0.00013   0.00002   0.00015   1.01417
   D78        1.07451   0.00001   0.00022   0.00006   0.00028   1.07479
   D79       -3.11044   0.00000   0.00014   0.00003   0.00016  -3.11028
   D80       -1.07535   0.00000   0.00014   0.00003   0.00018  -1.07517
   D81        1.76276   0.00000  -0.00013   0.00019   0.00005   1.76281
   D82       -1.28786   0.00001   0.00004   0.00027   0.00032  -1.28754
   D83       -0.34749   0.00000  -0.00005   0.00018   0.00013  -0.34736
   D84        2.88508   0.00000   0.00013   0.00027   0.00039   2.88547
   D85       -2.37769   0.00000  -0.00008   0.00018   0.00010  -2.37759
   D86        0.85488   0.00000   0.00009   0.00027   0.00036   0.85524
   D87       -3.04850   0.00000   0.00007   0.00015   0.00021  -3.04829
   D88        0.15869   0.00000   0.00025  -0.00005   0.00020   0.15889
   D89        0.01412   0.00000  -0.00008   0.00008  -0.00001   0.01411
   D90       -3.06188   0.00000   0.00010  -0.00012  -0.00002  -3.06189
   D91        3.06607   0.00000  -0.00012   0.00014   0.00001   3.06609
   D92       -0.09968  -0.00001   0.00001  -0.00018  -0.00018  -0.09986
   D93       -0.00534   0.00001   0.00002   0.00021   0.00023  -0.00511
   D94        3.11209   0.00000   0.00015  -0.00011   0.00004   3.11213
   D95       -0.01792  -0.00001   0.00012  -0.00034  -0.00022  -0.01814
   D96        3.05362  -0.00001  -0.00062  -0.00016  -0.00078   3.05284
   D97        3.06383   0.00000  -0.00006  -0.00016  -0.00022   3.06361
   D98       -0.14782  -0.00001  -0.00080   0.00002  -0.00078  -0.14860
   D99       -0.00579  -0.00001   0.00005  -0.00044  -0.00039  -0.00617
   D100       3.11001   0.00000   0.00009  -0.00023  -0.00014   3.10987
   D101      -3.12313   0.00000  -0.00008  -0.00012  -0.00020  -3.12333
   D102      -0.00733   0.00000  -0.00004   0.00010   0.00005  -0.00728
   D103       0.01435   0.00001  -0.00010   0.00047   0.00037   0.01472
   D104      -3.04854   0.00001   0.00074   0.00029   0.00103  -3.04751
   D105      -3.10079   0.00000  -0.00014   0.00026   0.00012  -3.10067
   D106       0.11951   0.00000   0.00071   0.00007   0.00078   0.12028
   D107      -1.18202   0.00000   0.00068  -0.00006   0.00063  -1.18139
   D108      -3.04306   0.00000   0.00057  -0.00001   0.00056  -3.04250
   D109       0.81255   0.00000   0.00069  -0.00014   0.00055   0.81310
   D110       1.87072   0.00000  -0.00026   0.00016  -0.00010   1.87062
   D111       0.00967   0.00000  -0.00037   0.00021  -0.00016   0.00951
   D112      -2.41790   0.00000  -0.00025   0.00008  -0.00017  -2.41807
   D113      -1.05781   0.00000   0.00001   0.00008   0.00009  -1.05773
   D114       3.09904   0.00000   0.00003   0.00007   0.00010   3.09913
   D115       1.07043   0.00000   0.00006   0.00010   0.00017   1.07059
   D116       1.06162   0.00000   0.00006   0.00005   0.00011   1.06173
   D117      -1.06472   0.00000   0.00008   0.00005   0.00012  -1.06459
   D118      -3.09333   0.00000   0.00011   0.00008   0.00019  -3.09313
   D119      -3.13987   0.00000   0.00005   0.00008   0.00012  -3.13974
   D120       1.01698   0.00000   0.00006   0.00007   0.00013   1.01712
   D121      -1.01163   0.00000   0.00010   0.00010   0.00020  -1.01142
   D122       0.03186   0.00000   0.00032   0.00007   0.00038   0.03224
   D123      -3.10757   0.00000   0.00054  -0.00002   0.00052  -3.10705
   D124       2.15498   0.00001   0.00028   0.00008   0.00037   2.15535
   D125      -0.98445   0.00000   0.00051   0.00000   0.00050  -0.98395
   D126      -2.09254   0.00000   0.00032   0.00004   0.00036  -2.09219
   D127       1.05121   0.00000   0.00054  -0.00005   0.00049   1.05170
   D128      -3.13831   0.00001   0.00011   0.00020   0.00031  -3.13799
   D129       0.01033   0.00000   0.00025  -0.00002   0.00023   0.01055
   D130       0.00145   0.00001  -0.00008   0.00028   0.00020   0.00165
   D131      -3.13310   0.00000   0.00006   0.00005   0.00011  -3.13299
   D132       3.13888  -0.00001  -0.00019  -0.00014  -0.00034   3.13854
   D133      -0.00086  -0.00001  -0.00031  -0.00018  -0.00049  -0.00136
   D134      -0.00102  -0.00001  -0.00002  -0.00021  -0.00023  -0.00126
   D135      -3.14077  -0.00001  -0.00014  -0.00025  -0.00039  -3.14115
   D136      -0.00136   0.00000   0.00015  -0.00024  -0.00009  -0.00145
   D137       3.07581   0.00000  -0.00012  -0.00047  -0.00059   3.07522
   D138       3.13372   0.00000   0.00002  -0.00004  -0.00001   3.13371
   D139      -0.07229   0.00000  -0.00025  -0.00026  -0.00051  -0.07280
   D140       0.00022   0.00001   0.00012   0.00007   0.00019   0.00040
   D141      -3.14017   0.00001   0.00007   0.00008   0.00015  -3.14003
   D142       3.13996   0.00001   0.00024   0.00011   0.00034   3.14031
   D143      -0.00042   0.00000   0.00019   0.00011   0.00030  -0.00012
   D144       0.00068   0.00000  -0.00016   0.00010  -0.00006   0.00062
   D145      -3.05930   0.00000   0.00016   0.00039   0.00054  -3.05876
   D146       3.14104   0.00000  -0.00012   0.00010  -0.00002   3.14102
   D147       0.08106   0.00000   0.00020   0.00038   0.00058   0.08164
   D148      -1.00364  -0.00001   0.00007  -0.00044  -0.00037  -1.00401
   D149       0.92930   0.00000   0.00042  -0.00045  -0.00004   0.92927
   D150       3.08473   0.00000   0.00015  -0.00035  -0.00020   3.08453
   D151       2.04956   0.00000  -0.00029  -0.00075  -0.00104   2.04853
   D152      -2.30068   0.00000   0.00006  -0.00076  -0.00070  -2.30138
   D153      -0.14525   0.00001  -0.00020  -0.00066  -0.00086  -0.14611
   D154      -1.54886   0.00000  -0.00018  -0.00214  -0.00232  -1.55118
   D155       1.23133   0.00001  -0.00001  -0.00005  -0.00006   1.23127
   D156       2.73408  -0.00001  -0.00044  -0.00209  -0.00253   2.73155
   D157      -0.76891   0.00000  -0.00027   0.00000  -0.00027  -0.76918
   D158       0.61473  -0.00001  -0.00025  -0.00223  -0.00249   0.61225
   D159      -2.88826   0.00000  -0.00008  -0.00015  -0.00022  -2.88848
   D160       2.14834  -0.00001   0.00008   0.00132   0.00140   2.14974
   D161      -0.63736  -0.00001  -0.00010  -0.00070  -0.00081  -0.63816
   D162       0.26259  -0.00001  -0.00296  -0.00158  -0.00454   0.25805
   D163       3.10190   0.00000  -0.00281   0.00013  -0.00268   3.09922
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.003849     0.001800     NO 
 RMS     Displacement     0.000796     0.001200     YES
 Predicted change in Energy=-1.636222D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.108974   -2.741715    3.020446
      2          6           0       -2.463378   -3.561237    1.869729
      3          6           0       -1.222163   -2.904707    1.339600
      4          6           0       -0.998728   -2.178228    0.182180
      5          7           0       -0.017946   -2.829618    2.058429
      6          6           0        0.876124   -2.073841    1.347569
      7          7           0        0.306699   -1.653410    0.205023
      8          6           0       -4.596425    0.096064    0.961964
      9          6           0       -4.961856    0.944791   -0.275937
     10          6           0       -4.937559    0.139981   -1.604466
     11          6           0       -3.577514   -0.480629   -1.874759
     12          8           0       -2.600829    0.422578   -2.131903
     13          8           0       -3.359683   -1.719126   -1.821679
     14          6           0       -1.770356    4.114817    2.645051
     15          6           0       -1.704396    4.248111    1.099546
     16          6           0       -0.657611    3.354396    0.500357
     17          6           0       -0.746342    2.130391   -0.140796
     18          7           0        0.718581    3.615127    0.599109
     19          6           0        1.409270    2.573371    0.039545
     20          7           0        0.546310    1.647372   -0.409668
     21          6           0        5.502018    0.185397    2.379972
     22          6           0        6.049629   -0.189802    0.984086
     23          6           0        4.951470   -0.313355   -0.036812
     24          6           0        3.587357   -0.115222    0.076550
     25          7           0        5.145047   -0.681350   -1.377499
     26          6           0        3.930975   -0.696997   -2.018223
     27          7           0        2.960539   -0.356759   -1.158690
     28         30           0        0.871672   -0.244160   -1.228848
     29          1           0       -4.028158   -3.231355    3.363028
     30          1           0       -3.364602   -1.732802    2.684438
     31          1           0       -2.436373   -2.656578    3.884839
     32          1           0       -3.174292   -3.653063    1.042111
     33          1           0       -2.246165   -4.581421    2.216865
     34          1           0       -1.677186   -2.025023   -0.647268
     35          1           0        0.160856   -3.272596    2.950972
     36          1           0        1.886155   -1.879305    1.667386
     37          1           0       -3.564512   -0.272622    0.896297
     38          1           0       -5.258760   -0.775210    1.047504
     39          1           0       -4.691370    0.686354    1.883195
     40          1           0       -5.970020    1.362469   -0.150382
     41          1           0       -4.273196    1.796505   -0.365777
     42          1           0       -5.674122   -0.669472   -1.569123
     43          1           0       -5.189102    0.809605   -2.436165
     44          1           0       -1.992262    3.081690    2.937008
     45          1           0       -2.557920    4.761366    3.049186
     46          1           0       -0.823449    4.406889    3.117946
     47          1           0       -2.674452    3.979406    0.667666
     48          1           0       -1.519258    5.295968    0.824334
     49          1           0       -1.627128    1.599713   -0.470910
     50          1           0        1.130117    4.449308    0.998804
     51          1           0        2.482879    2.534318   -0.041250
     52          1           0        4.980951    1.150445    2.358916
     53          1           0        4.810451   -0.578841    2.755448
     54          1           0        6.326136    0.268640    3.096216
     55          1           0        6.601688   -1.138485    1.051501
     56          1           0        6.775417    0.570256    0.660044
     57          1           0        3.028459    0.184932    0.946886
     58          1           0        6.036383   -0.902118   -1.805937
     59          1           0        3.798366   -0.949240   -3.058232
     60          8           0       -0.350167   -0.416455   -2.692747
     61          1           0       -0.294585   -0.990233   -3.475131
     62          1           0       -1.629543    0.020287   -2.434879
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728890      0.0966449      0.0852382
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.0682927837 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75900.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000070   -0.000007   -0.000021 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753690     A.U. after    7 cycles
            NFock=  7  Conv=0.86D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75900.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010498    0.000012711    0.000005403
      3        6           0.000014329    0.000002197    0.000013355
      4        6          -0.000001454   -0.000006918   -0.000009754
      5        7          -0.000033641    0.000019469    0.000016035
      6        6           0.000027735   -0.000015845   -0.000036163
      7        7          -0.000015774   -0.000007329    0.000025400
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005948   -0.000019085    0.000001502
     10        6          -0.000006521    0.000016363    0.000005314
     11        6          -0.000004700   -0.000024949    0.000006372
     12        8          -0.000026032    0.000004446    0.000013797
     13        8          -0.000001108   -0.000012726    0.000005447
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000012782   -0.000009476   -0.000005080
     16        6           0.000054721    0.000024348    0.000019663
     17        6          -0.000018585   -0.000001842    0.000001358
     18        7          -0.000035613    0.000001563   -0.000004894
     19        6           0.000010655   -0.000035995    0.000022613
     20        7          -0.000020996    0.000011142   -0.000021876
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000012817    0.000004867    0.000016782
     23        6           0.000007149   -0.000005133   -0.000032332
     24        6          -0.000003753    0.000013096    0.000016012
     25        7          -0.000001040   -0.000006984    0.000036502
     26        6           0.000004980    0.000012862   -0.000010455
     27        7          -0.000019291   -0.000023279   -0.000010406
     28       30           0.000037875    0.000040966   -0.000003808
     29        1          -0.000000614    0.000000041    0.000000027
     30        1          -0.000000344    0.000000394    0.000003375
     31        1          -0.000000431   -0.000000295    0.000002144
     32        1           0.000001576   -0.000002096   -0.000001006
     33        1           0.000001553   -0.000004484   -0.000002844
     34        1           0.000002183    0.000003153    0.000001257
     35        1           0.000005591   -0.000005802   -0.000004333
     36        1          -0.000004325    0.000004283    0.000007627
     37        1           0.000001006   -0.000004156    0.000003117
     38        1           0.000003291   -0.000000415    0.000000460
     39        1           0.000000965    0.000003911    0.000000954
     40        1          -0.000002797    0.000000524    0.000001862
     41        1          -0.000000889    0.000003801   -0.000000475
     42        1          -0.000001954   -0.000002530   -0.000001615
     43        1           0.000000788   -0.000001228    0.000001511
     44        1          -0.000001477    0.000000147    0.000000897
     45        1          -0.000000247    0.000000951    0.000001106
     46        1          -0.000001002    0.000000016    0.000000439
     47        1           0.000003182   -0.000004314   -0.000002456
     48        1          -0.000004596    0.000000490    0.000001764
     49        1           0.000000609   -0.000000310    0.000003402
     50        1           0.000006069    0.000003009   -0.000010610
     51        1           0.000001114    0.000003262    0.000001767
     52        1          -0.000004016    0.000002213    0.000002753
     53        1          -0.000003898    0.000001663    0.000001363
     54        1          -0.000001642    0.000000819   -0.000001030
     55        1           0.000003416   -0.000001055   -0.000003364
     56        1           0.000000558    0.000001406   -0.000000982
     57        1           0.000001666   -0.000001631    0.000000856
     58        1          -0.000003031    0.000002337   -0.000008555
     59        1           0.000000506   -0.000003559    0.000000437
     60        8          -0.000054648   -0.000068819   -0.000003255
     61        1           0.000029080   -0.000000034   -0.000008705
     62        1           0.000064953    0.000079563   -0.000026602
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000079563 RMS     0.000015694

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000034941 RMS     0.000006594
 Search for a local minimum.
 Step number  42 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39   40   41
                                                     42
 DE= -3.26D-07 DEPred=-1.64D-07 R= 1.99D+00
 Trust test= 1.99D+00 RLast= 9.54D-03 DXMaxT set to 1.68D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  0
     Eigenvalues ---    0.00024   0.00075   0.00126   0.00188   0.00202
     Eigenvalues ---    0.00230   0.00244   0.00252   0.00387   0.00475
     Eigenvalues ---    0.00510   0.00859   0.00868   0.01063   0.01369
     Eigenvalues ---    0.01416   0.01508   0.01513   0.01798   0.01874
     Eigenvalues ---    0.01893   0.01941   0.01976   0.02037   0.02063
     Eigenvalues ---    0.02179   0.02232   0.02281   0.02487   0.02587
     Eigenvalues ---    0.02957   0.03297   0.03498   0.03716   0.03914
     Eigenvalues ---    0.04036   0.04096   0.04178   0.04236   0.04438
     Eigenvalues ---    0.04564   0.04630   0.04812   0.04961   0.05072
     Eigenvalues ---    0.05329   0.05352   0.05369   0.05383   0.05400
     Eigenvalues ---    0.05409   0.05462   0.05468   0.05517   0.05535
     Eigenvalues ---    0.05549   0.06005   0.07488   0.08434   0.09065
     Eigenvalues ---    0.09276   0.09301   0.09378   0.09512   0.10264
     Eigenvalues ---    0.10941   0.11215   0.12217   0.12494   0.12691
     Eigenvalues ---    0.12736   0.12851   0.13129   0.13695   0.14894
     Eigenvalues ---    0.15211   0.15655   0.15775   0.15915   0.15965
     Eigenvalues ---    0.15979   0.15990   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16001   0.16004   0.16007   0.16008   0.16015
     Eigenvalues ---    0.16030   0.16035   0.16055   0.16061   0.16088
     Eigenvalues ---    0.16204   0.16256   0.17211   0.17682   0.19565
     Eigenvalues ---    0.21025   0.21618   0.22087   0.22189   0.22465
     Eigenvalues ---    0.22781   0.22826   0.23026   0.23125   0.23523
     Eigenvalues ---    0.23551   0.24145   0.24679   0.24862   0.26425
     Eigenvalues ---    0.26822   0.27158   0.27591   0.27795   0.29038
     Eigenvalues ---    0.29749   0.30680   0.31862   0.32043   0.32793
     Eigenvalues ---    0.33823   0.33864   0.33915   0.33930   0.33946
     Eigenvalues ---    0.33989   0.34015   0.34026   0.34064   0.34102
     Eigenvalues ---    0.34133   0.34169   0.34203   0.34232   0.34277
     Eigenvalues ---    0.34293   0.34310   0.34355   0.34369   0.34409
     Eigenvalues ---    0.34466   0.34946   0.35644   0.35992   0.36210
     Eigenvalues ---    0.36362   0.36417   0.36453   0.39170   0.39890
     Eigenvalues ---    0.40286   0.42646   0.42917   0.43208   0.44873
     Eigenvalues ---    0.45429   0.45492   0.45589   0.45637   0.45648
     Eigenvalues ---    0.46421   0.49794   0.50076   0.50175   0.54238
     Eigenvalues ---    0.54550   0.55401   0.57767   0.703351000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-3.26940138D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.14809    0.16070   -0.39833   -0.10375    0.19330
 Iteration  1 RMS(Cart)=  0.00039073 RMS(Int)=  0.00000029
 Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00001   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00001   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00001   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652  -0.00001   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00001   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00000   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00000   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00001   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747   0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660   0.00001   0.00000   0.00000   0.00000   4.33660
    R1        2.93520  -0.00001   0.00002  -0.00002   0.00000   2.93520
    R2        2.07182   0.00000   0.00000   0.00000   0.00000   2.07182
    R3        2.06677   0.00000   0.00001   0.00000   0.00000   2.06677
    R4        2.07596   0.00000  -0.00001   0.00000   0.00000   2.07596
    R5        2.83628   0.00000   0.00000   0.00000   0.00000   2.83628
    R6        2.06904   0.00000  -0.00001   0.00000   0.00000   2.06903
    R7        2.07738   0.00000   0.00000   0.00001   0.00000   2.07738
    R8        2.61665   0.00000   0.00001   0.00000   0.00001   2.61666
    R9        2.65403  -0.00001  -0.00004   0.00000  -0.00004   2.65399
   R10        2.65914   0.00000   0.00001  -0.00002   0.00000   2.65914
   R11        2.04559   0.00000   0.00000   0.00000   0.00000   2.04559
   R12        2.58822   0.00001   0.00000   0.00002   0.00002   2.58824
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53985  -0.00001   0.00000   0.00000  -0.00001   2.53984
   R15        2.03555   0.00000   0.00000   0.00000   0.00000   2.03555
   R16        3.94639   0.00001  -0.00003   0.00002  -0.00001   3.94638
   R17        2.91917  -0.00001  -0.00002  -0.00001  -0.00003   2.91914
   R18        2.07447   0.00000   0.00001   0.00000   0.00001   2.07448
   R19        2.07451   0.00000   0.00000   0.00000   0.00000   2.07450
   R20        2.07536   0.00000   0.00000   0.00000   0.00001   2.07537
   R21        2.93565  -0.00001   0.00008  -0.00003   0.00005   2.93570
   R22        2.07579   0.00000   0.00000   0.00001   0.00000   2.07579
   R23        2.07676   0.00000  -0.00001   0.00001   0.00000   2.07676
   R24        2.87085   0.00001   0.00000   0.00002   0.00002   2.87087
   R25        2.06922   0.00000  -0.00001   0.00001   0.00000   2.06922
   R26        2.07302   0.00000  -0.00002   0.00000  -0.00002   2.07300
   R27        2.56043   0.00003   0.00003   0.00003   0.00005   2.56049
   R28        2.37846   0.00001   0.00000  -0.00001  -0.00001   2.37846
   R29        2.06753   0.00003   0.00005   0.00004   0.00009   2.06762
   R30        6.72382   0.00001  -0.00055   0.00120   0.00065   6.72447
   R31        2.93407   0.00000   0.00001  -0.00001   0.00000   2.93407
   R32        2.07167   0.00000   0.00000   0.00000   0.00000   2.07168
   R33        2.07148   0.00000   0.00000   0.00000   0.00000   2.07148
   R34        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R35        2.83680   0.00000  -0.00001   0.00001   0.00000   2.83680
   R36        2.06986   0.00000   0.00000   0.00000   0.00000   2.06986
   R37        2.07700   0.00000  -0.00001   0.00001  -0.00001   2.07699
   R38        2.61653   0.00001   0.00002   0.00001   0.00003   2.61656
   R39        2.65346  -0.00002  -0.00006  -0.00002  -0.00008   2.65338
   R40        2.65676   0.00000  -0.00002   0.00001  -0.00001   2.65675
   R41        2.04089   0.00000   0.00000  -0.00001   0.00000   2.04088
   R42        2.58790   0.00001   0.00002   0.00001   0.00003   2.58794
   R43        1.91318   0.00000   0.00000   0.00000   0.00000   1.91318
   R44        2.53813   0.00000   0.00000   0.00000  -0.00001   2.53812
   R45        2.03590   0.00000   0.00000   0.00000   0.00000   2.03591
   R46        3.94351   0.00000  -0.00006   0.00003  -0.00004   3.94348
   R47        2.92093  -0.00001   0.00002  -0.00003  -0.00001   2.92092
   R48        2.07291   0.00000   0.00000   0.00001   0.00000   2.07292
   R49        2.07294   0.00000   0.00000   0.00000   0.00000   2.07294
   R50        2.06932   0.00000   0.00000   0.00000   0.00000   2.06931
   R51        2.84305   0.00000   0.00000   0.00000   0.00000   2.84304
   R52        2.07811   0.00000   0.00000   0.00001   0.00001   2.07812
   R53        2.07823   0.00000   0.00000   0.00000   0.00001   2.07824
   R54        2.61364   0.00000   0.00004   0.00000   0.00004   2.61368
   R55        2.65258  -0.00002  -0.00008  -0.00001  -0.00009   2.65250
   R56        2.65711   0.00001  -0.00007   0.00003  -0.00004   2.65707
   R57        2.03525   0.00000   0.00000   0.00000   0.00000   2.03525
   R58        2.59433   0.00000   0.00003   0.00000   0.00002   2.59435
   R59        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R60        2.53273   0.00000   0.00001   0.00000   0.00001   2.53274
   R61        2.03778   0.00000   0.00000   0.00000   0.00000   2.03778
   R62        3.95534  -0.00002  -0.00018  -0.00002  -0.00021   3.95513
   R63        3.61801   0.00001   0.00009   0.00001   0.00010   3.61811
   R64        1.83647   0.00000   0.00001   0.00000   0.00000   1.83648
   R65        2.60072  -0.00001  -0.00011   0.00006  -0.00005   2.60067
    A1        1.92232   0.00000  -0.00001   0.00000  -0.00001   1.92231
    A2        1.93506   0.00000   0.00001   0.00001   0.00002   1.93508
    A3        1.94910   0.00000  -0.00003   0.00001  -0.00001   1.94909
    A4        1.88812   0.00000   0.00000  -0.00001   0.00000   1.88812
    A5        1.87765   0.00000   0.00001  -0.00001   0.00000   1.87765
    A6        1.88952   0.00000   0.00003  -0.00001   0.00001   1.88953
    A7        1.95477   0.00000  -0.00003   0.00003  -0.00001   1.95476
    A8        1.91174   0.00000   0.00002   0.00001   0.00003   1.91177
    A9        1.91541   0.00000  -0.00004   0.00001  -0.00003   1.91538
   A10        1.88248   0.00000  -0.00003  -0.00001  -0.00003   1.88245
   A11        1.93272   0.00000   0.00006  -0.00003   0.00003   1.93276
   A12        1.86415   0.00000   0.00002  -0.00002   0.00000   1.86415
   A13        2.28920   0.00000  -0.00010   0.00000  -0.00010   2.28910
   A14        2.15518   0.00000   0.00008   0.00001   0.00009   2.15527
   A15        1.83528   0.00000   0.00001   0.00000   0.00002   1.83530
   A16        1.90901   0.00000  -0.00001   0.00000  -0.00002   1.90900
   A17        2.23142   0.00000  -0.00002   0.00003   0.00001   2.23143
   A18        2.14255   0.00000   0.00003  -0.00002   0.00001   2.14256
   A19        1.90030   0.00000   0.00000   0.00000   0.00000   1.90030
   A20        2.18866   0.00000   0.00002   0.00001   0.00003   2.18869
   A21        2.19415   0.00000  -0.00003   0.00000  -0.00003   2.19412
   A22        1.91480   0.00000   0.00000  -0.00001  -0.00001   1.91479
   A23        2.16235   0.00000  -0.00001   0.00000  -0.00001   2.16234
   A24        2.20578   0.00001   0.00001   0.00001   0.00003   2.20581
   A25        1.86520   0.00000   0.00000   0.00001   0.00001   1.86521
   A26        2.08462   0.00000   0.00000   0.00004   0.00004   2.08466
   A27        2.31877   0.00000   0.00003  -0.00005  -0.00002   2.31875
   A28        1.93795   0.00001   0.00004   0.00001   0.00005   1.93800
   A29        1.93454   0.00000   0.00001   0.00001   0.00002   1.93456
   A30        1.93525   0.00000  -0.00001  -0.00002  -0.00002   1.93523
   A31        1.88100   0.00000  -0.00001  -0.00001  -0.00002   1.88098
   A32        1.88805   0.00000  -0.00002   0.00000  -0.00002   1.88803
   A33        1.88501   0.00000  -0.00001   0.00001   0.00000   1.88501
   A34        1.97902   0.00001   0.00004   0.00002   0.00006   1.97908
   A35        1.91180   0.00000  -0.00001  -0.00001  -0.00002   1.91178
   A36        1.92099   0.00000   0.00003  -0.00001   0.00003   1.92102
   A37        1.88504   0.00000  -0.00003   0.00000  -0.00003   1.88500
   A38        1.89842   0.00000  -0.00006   0.00001  -0.00005   1.89837
   A39        1.86480   0.00000   0.00003  -0.00002   0.00001   1.86481
   A40        1.95821   0.00000  -0.00006   0.00001  -0.00005   1.95816
   A41        1.92288   0.00000  -0.00001  -0.00001  -0.00002   1.92285
   A42        1.90557   0.00000  -0.00004   0.00001  -0.00003   1.90553
   A43        1.88174   0.00000   0.00008  -0.00003   0.00005   1.88179
   A44        1.89627   0.00000   0.00001   0.00002   0.00002   1.89629
   A45        1.89808   0.00000   0.00004   0.00000   0.00004   1.89812
   A46        1.98972   0.00000  -0.00007   0.00000  -0.00007   1.98965
   A47        2.15246   0.00000   0.00004  -0.00002   0.00001   2.15247
   A48        2.14028   0.00001   0.00003   0.00003   0.00006   2.14034
   A49        2.03463  -0.00002  -0.00001   0.00007   0.00006   2.03469
   A50        1.49865   0.00001   0.00008  -0.00016  -0.00008   1.49857
   A51        1.93328   0.00000  -0.00001   0.00001   0.00000   1.93328
   A52        1.92502   0.00000  -0.00001   0.00000  -0.00001   1.92502
   A53        1.94899   0.00000   0.00002   0.00000   0.00001   1.94900
   A54        1.88833   0.00000   0.00000   0.00000   0.00000   1.88833
   A55        1.88657   0.00000   0.00001   0.00000   0.00001   1.88658
   A56        1.87960   0.00000  -0.00002   0.00000  -0.00002   1.87959
   A57        1.95608   0.00001   0.00000   0.00001   0.00001   1.95609
   A58        1.91113   0.00000  -0.00001   0.00000  -0.00001   1.91112
   A59        1.91585   0.00000  -0.00001  -0.00001  -0.00001   1.91584
   A60        1.89034  -0.00001  -0.00006  -0.00003  -0.00009   1.89025
   A61        1.92856   0.00000   0.00007   0.00002   0.00009   1.92865
   A62        1.85911   0.00000   0.00001   0.00000   0.00002   1.85912
   A63        2.30021  -0.00003  -0.00019  -0.00005  -0.00024   2.29997
   A64        2.14696   0.00003   0.00017   0.00004   0.00021   2.14717
   A65        1.83332   0.00000   0.00001   0.00001   0.00002   1.83334
   A66        1.91065   0.00000  -0.00001  -0.00001  -0.00001   1.91064
   A67        2.25001   0.00000  -0.00005   0.00001  -0.00004   2.24997
   A68        2.12067   0.00000   0.00006  -0.00001   0.00005   2.12072
   A69        1.90109   0.00000   0.00000   0.00000   0.00000   1.90109
   A70        2.18849   0.00001   0.00004   0.00002   0.00006   2.18855
   A71        2.19332  -0.00001  -0.00003  -0.00002  -0.00005   2.19327
   A72        1.91460   0.00000   0.00000   0.00000   0.00000   1.91460
   A73        2.16617   0.00000  -0.00001  -0.00001  -0.00002   2.16615
   A74        2.20210   0.00000   0.00001   0.00001   0.00002   2.20212
   A75        1.86494   0.00000   0.00000   0.00000   0.00000   1.86494
   A76        2.12921   0.00002  -0.00002  -0.00003  -0.00006   2.12916
   A77        2.28635  -0.00002   0.00001   0.00001   0.00002   2.28637
   A78        1.94390   0.00000   0.00001   0.00000   0.00002   1.94392
   A79        1.94267   0.00000   0.00000   0.00001   0.00001   1.94268
   A80        1.92039   0.00000  -0.00002   0.00000  -0.00002   1.92037
   A81        1.89655   0.00000   0.00001  -0.00002  -0.00001   1.89654
   A82        1.87882   0.00000  -0.00001   0.00000  -0.00001   1.87880
   A83        1.87921   0.00000   0.00002   0.00000   0.00002   1.87922
   A84        1.95427   0.00001   0.00002   0.00001   0.00002   1.95429
   A85        1.90911   0.00000  -0.00001   0.00001   0.00000   1.90911
   A86        1.90937   0.00000  -0.00002   0.00001  -0.00001   1.90936
   A87        1.91472   0.00000   0.00000  -0.00001  -0.00002   1.91471
   A88        1.91616   0.00000   0.00004  -0.00002   0.00003   1.91618
   A89        1.85769   0.00000  -0.00003   0.00000  -0.00003   1.85766
   A90        2.28172  -0.00001  -0.00014   0.00002  -0.00012   2.28160
   A91        2.17607   0.00000   0.00014  -0.00003   0.00011   2.17618
   A92        1.82539   0.00001   0.00000   0.00001   0.00001   1.82541
   A93        1.92097  -0.00001   0.00000  -0.00002  -0.00002   1.92095
   A94        2.23697   0.00000  -0.00004   0.00001  -0.00003   2.23693
   A95        2.12522   0.00001   0.00004   0.00001   0.00005   2.12528
   A96        1.90371   0.00000   0.00002   0.00000   0.00002   1.90372
   A97        2.19231   0.00001   0.00003   0.00002   0.00005   2.19236
   A98        2.18717  -0.00001  -0.00005  -0.00002  -0.00007   2.18710
   A99        1.91571   0.00000  -0.00003   0.00000  -0.00003   1.91568
   A100       2.16703   0.00000  -0.00001   0.00000  -0.00001   2.16702
   A101       2.20044   0.00000   0.00004   0.00000   0.00005   2.20049
   A102       1.85899   0.00000   0.00002   0.00000   0.00002   1.85901
   A103       2.05454   0.00000   0.00007   0.00002   0.00009   2.05464
   A104       2.36709   0.00001  -0.00009  -0.00003  -0.00012   2.36697
   A105       1.87545  -0.00001   0.00008  -0.00003   0.00005   1.87549
   A106       1.78306   0.00000  -0.00001  -0.00006  -0.00007   1.78300
   A107       1.86670   0.00000  -0.00004  -0.00002  -0.00007   1.86664
   A108       1.76318   0.00001   0.00011   0.00003   0.00014   1.76333
   A109       1.85690   0.00001  -0.00007   0.00002  -0.00004   1.85686
   A110       2.28854  -0.00001  -0.00004   0.00005   0.00001   2.28854
   A111       2.25518  -0.00001   0.00001   0.00004   0.00006   2.25524
   A112       2.00583  -0.00002  -0.00011   0.00006  -0.00004   2.00578
   A113       1.97293   0.00003   0.00010   0.00016   0.00026   1.97319
   A114       1.26355  -0.00001   0.00014  -0.00063  -0.00048   1.26306
   A115       3.03060   0.00002   0.00006   0.00001   0.00007   3.03067
    D1        3.11088   0.00000  -0.00020  -0.00002  -0.00022   3.11067
    D2        1.02306   0.00000  -0.00016  -0.00004  -0.00019   1.02287
    D3       -1.01824   0.00000  -0.00017  -0.00003  -0.00020  -1.01843
    D4        1.02164   0.00000  -0.00019  -0.00002  -0.00021   1.02143
    D5       -1.06618   0.00000  -0.00015  -0.00004  -0.00019  -1.06637
    D6       -3.10748   0.00000  -0.00017  -0.00003  -0.00020  -3.10767
    D7       -1.08714   0.00000  -0.00021  -0.00002  -0.00024  -1.08738
    D8        3.10822   0.00000  -0.00017  -0.00004  -0.00021   3.10801
    D9        1.06692   0.00000  -0.00019  -0.00003  -0.00022   1.06670
   D10       -1.80641  -0.00001  -0.00033  -0.00018  -0.00052  -1.80692
   D11        1.23110   0.00000  -0.00044  -0.00007  -0.00050   1.23059
   D12        0.29848   0.00000  -0.00034  -0.00016  -0.00050   0.29798
   D13       -2.94720   0.00000  -0.00045  -0.00004  -0.00049  -2.94769
   D14        2.33249  -0.00001  -0.00031  -0.00019  -0.00050   2.33199
   D15       -0.91319   0.00000  -0.00041  -0.00008  -0.00048  -0.91368
   D16        3.03555   0.00000  -0.00010   0.00009  -0.00001   3.03554
   D17       -0.12750   0.00000   0.00005   0.00005   0.00010  -0.12740
   D18       -0.01614   0.00000  -0.00002  -0.00001  -0.00003  -0.01617
   D19        3.10399   0.00000   0.00014  -0.00005   0.00009   3.10408
   D20       -3.05215  -0.00001   0.00008  -0.00014  -0.00006  -3.05221
   D21        0.10154   0.00000   0.00031  -0.00001   0.00030   0.10184
   D22        0.00831  -0.00001  -0.00001  -0.00005  -0.00006   0.00825
   D23       -3.12118   0.00000   0.00022   0.00008   0.00030  -3.12088
   D24        0.01825   0.00000   0.00003   0.00008   0.00011   0.01836
   D25       -2.96349   0.00000  -0.00010   0.00004  -0.00007  -2.96356
   D26       -3.10319   0.00000  -0.00011   0.00011   0.00000  -3.10319
   D27        0.19825   0.00000  -0.00025   0.00007  -0.00018   0.19807
   D28        0.00291   0.00001   0.00003   0.00011   0.00013   0.00304
   D29       -3.11610   0.00000  -0.00006  -0.00008  -0.00014  -3.11624
   D30        3.13235   0.00000  -0.00020  -0.00003  -0.00023   3.13212
   D31        0.01334  -0.00001  -0.00029  -0.00021  -0.00050   0.01284
   D32       -0.01280  -0.00001  -0.00003  -0.00011  -0.00014  -0.01294
   D33        2.93857   0.00000   0.00012  -0.00005   0.00007   2.93864
   D34        3.10551   0.00000   0.00006   0.00008   0.00013   3.10564
   D35       -0.22631   0.00000   0.00021   0.00014   0.00035  -0.22596
   D36        1.63386   0.00000   0.00026  -0.00007   0.00019   1.63405
   D37       -2.80222   0.00000   0.00040  -0.00007   0.00033  -2.80189
   D38       -0.35407  -0.00001   0.00031  -0.00007   0.00025  -0.35382
   D39       -1.29843   0.00000   0.00008  -0.00013  -0.00005  -1.29848
   D40        0.54867   0.00000   0.00023  -0.00013   0.00010   0.54877
   D41        2.99683  -0.00001   0.00014  -0.00013   0.00001   2.99684
   D42        1.10814   0.00000  -0.00007   0.00000  -0.00007   1.10807
   D43       -3.06810   0.00000  -0.00009   0.00000  -0.00009  -3.06819
   D44       -1.02272   0.00000  -0.00004  -0.00003  -0.00007  -1.02279
   D45       -0.98205   0.00000  -0.00008   0.00000  -0.00008  -0.98214
   D46        1.12489   0.00000  -0.00010   0.00000  -0.00010   1.12479
   D47       -3.11291   0.00000  -0.00006  -0.00003  -0.00008  -3.11300
   D48       -3.07550   0.00000  -0.00007  -0.00001  -0.00008  -3.07558
   D49       -0.96856   0.00000  -0.00009  -0.00001  -0.00010  -0.96866
   D50        1.07682   0.00000  -0.00004  -0.00004  -0.00008   1.07674
   D51       -1.02156   0.00000  -0.00002   0.00007   0.00005  -1.02151
   D52        1.07509   0.00000   0.00003   0.00003   0.00006   1.07515
   D53       -3.12474   0.00000   0.00004   0.00004   0.00008  -3.12466
   D54        3.13963   0.00000  -0.00001   0.00007   0.00006   3.13969
   D55       -1.04691   0.00000   0.00004   0.00003   0.00007  -1.04684
   D56        1.03645   0.00000   0.00006   0.00003   0.00009   1.03654
   D57        1.12181   0.00000   0.00001   0.00009   0.00010   1.12190
   D58       -3.06473   0.00000   0.00005   0.00005   0.00010  -3.06463
   D59       -0.98137   0.00000   0.00007   0.00005   0.00012  -0.98125
   D60       -1.17583   0.00000   0.00010  -0.00038  -0.00027  -1.17611
   D61        1.92573   0.00000   0.00006  -0.00034  -0.00028   1.92545
   D62        2.98696   0.00000   0.00010  -0.00035  -0.00024   2.98671
   D63       -0.19467   0.00000   0.00006  -0.00031  -0.00025  -0.19492
   D64        0.93272   0.00000   0.00001  -0.00034  -0.00033   0.93239
   D65       -2.24890   0.00000  -0.00003  -0.00031  -0.00034  -2.24924
   D66       -3.03367   0.00000   0.00015   0.00001   0.00016  -3.03351
   D67        0.14764   0.00000   0.00020  -0.00003   0.00017   0.14781
   D68        2.90318  -0.00001  -0.00005  -0.00004  -0.00009   2.90308
   D69       -0.28184  -0.00001  -0.00010   0.00000  -0.00011  -0.28195
   D70       -2.09398   0.00001   0.00153   0.00206   0.00358  -2.09040
   D71        0.91633   0.00000  -0.00022   0.00062   0.00040   0.91672
   D72       -1.02894   0.00000   0.00015  -0.00008   0.00007  -1.02887
   D73        1.06918   0.00000   0.00006  -0.00011  -0.00005   1.06913
   D74        3.10428   0.00000   0.00007  -0.00011  -0.00004   3.10424
   D75       -3.11905   0.00000   0.00016  -0.00009   0.00007  -3.11897
   D76       -1.02093   0.00000   0.00007  -0.00011  -0.00004  -1.02097
   D77        1.01417   0.00000   0.00008  -0.00011  -0.00003   1.01414
   D78        1.07479   0.00000   0.00017  -0.00008   0.00009   1.07489
   D79       -3.11028   0.00000   0.00009  -0.00011  -0.00002  -3.11030
   D80       -1.07517   0.00000   0.00009  -0.00011  -0.00002  -1.07519
   D81        1.76281   0.00000  -0.00007   0.00026   0.00019   1.76300
   D82       -1.28754   0.00000  -0.00001   0.00024   0.00023  -1.28731
   D83       -0.34736   0.00000  -0.00002   0.00027   0.00026  -0.34710
   D84        2.88547   0.00000   0.00005   0.00025   0.00030   2.88577
   D85       -2.37759   0.00000  -0.00003   0.00027   0.00024  -2.37735
   D86        0.85524   0.00000   0.00003   0.00025   0.00029   0.85553
   D87       -3.04829   0.00000   0.00013  -0.00012   0.00002  -3.04827
   D88        0.15889   0.00000   0.00013  -0.00005   0.00008   0.15897
   D89        0.01411   0.00000   0.00009  -0.00010  -0.00001   0.01410
   D90       -3.06189   0.00000   0.00009  -0.00004   0.00005  -3.06184
   D91        3.06609  -0.00001  -0.00017  -0.00002  -0.00018   3.06591
   D92       -0.09986   0.00000  -0.00012  -0.00006  -0.00018  -0.10004
   D93       -0.00511  -0.00001  -0.00010  -0.00003  -0.00013  -0.00524
   D94        3.11213   0.00000  -0.00006  -0.00008  -0.00013   3.11200
   D95       -0.01814   0.00001  -0.00004   0.00019   0.00016  -0.01799
   D96        3.05284   0.00000  -0.00020  -0.00007  -0.00026   3.05258
   D97        3.06361   0.00001  -0.00004   0.00014   0.00009   3.06370
   D98       -0.14860   0.00000  -0.00020  -0.00012  -0.00033  -0.14892
   D99       -0.00617   0.00001   0.00008   0.00015   0.00024  -0.00594
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   D101      -3.12333   0.00001   0.00004   0.00020   0.00024  -3.12309
   D102      -0.00728   0.00000   0.00002   0.00003   0.00006  -0.00722
   D103       0.01472  -0.00001  -0.00003  -0.00021  -0.00024   0.01448
   D104      -3.04751  -0.00001   0.00015   0.00008   0.00024  -3.04727
   D105      -3.10067   0.00000  -0.00002  -0.00004  -0.00006  -3.10073
   D106       0.12028   0.00000   0.00016   0.00026   0.00042   0.12070
   D107      -1.18139   0.00000   0.00028   0.00007   0.00035  -1.18104
   D108      -3.04250   0.00000   0.00022   0.00013   0.00035  -3.04214
   D109       0.81310   0.00000   0.00023   0.00004   0.00027   0.81338
   D110       1.87062   0.00000   0.00008  -0.00026  -0.00018   1.87043
   D111       0.00951   0.00000   0.00002  -0.00020  -0.00018   0.00933
   D112      -2.41807  -0.00001   0.00003  -0.00029  -0.00026  -2.41833
   D113      -1.05773   0.00000   0.00004  -0.00006  -0.00002  -1.05775
   D114       3.09913   0.00000   0.00004  -0.00006  -0.00001   3.09912
   D115       1.07059   0.00000   0.00010  -0.00007   0.00003   1.07062
   D116       1.06173   0.00000   0.00006  -0.00007  -0.00001   1.06172
   D117      -1.06459   0.00000   0.00006  -0.00007  -0.00001  -1.06460
   D118      -3.09313   0.00000   0.00011  -0.00008   0.00003  -3.09310
   D119      -3.13974   0.00000   0.00006  -0.00006   0.00000  -3.13974
   D120       1.01712   0.00000   0.00006  -0.00006   0.00001   1.01713
   D121      -1.01142   0.00000   0.00012  -0.00007   0.00005  -1.01138
   D122       0.03224   0.00000   0.00023   0.00013   0.00036   0.03260
   D123      -3.10705   0.00000   0.00042   0.00011   0.00053  -3.10652
   D124       2.15535   0.00000   0.00022   0.00014   0.00036   2.15571
   D125      -0.98395   0.00000   0.00042   0.00012   0.00054  -0.98342
   D126      -2.09219   0.00000   0.00020   0.00013   0.00033  -2.09185
   D127       1.05170   0.00000   0.00040   0.00011   0.00051   1.05221
   D128      -3.13799   0.00000   0.00013  -0.00004   0.00009  -3.13790
   D129       0.01055   0.00000   0.00013  -0.00004   0.00010   0.01065
   D130       0.00165   0.00000  -0.00003  -0.00002  -0.00006   0.00159
   D131      -3.13299   0.00000  -0.00004  -0.00002  -0.00005  -3.13304
   D132       3.13854   0.00000  -0.00006   0.00001  -0.00005   3.13849
   D133      -0.00136   0.00000  -0.00031  -0.00002  -0.00032  -0.00168
   D134      -0.00126   0.00000   0.00009   0.00000   0.00009  -0.00117
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   D136      -0.00145   0.00000  -0.00003   0.00004   0.00001  -0.00144
   D137       3.07522   0.00000  -0.00009  -0.00004  -0.00014   3.07509
   D138       3.13371   0.00000  -0.00003   0.00004   0.00001   3.13372
   D139      -0.07280   0.00000  -0.00009  -0.00005  -0.00014  -0.07294
   D140       0.00040   0.00000  -0.00012   0.00003  -0.00009   0.00032
   D141      -3.14003   0.00000   0.00001   0.00000   0.00001  -3.14001
   D142       3.14031   0.00000   0.00012   0.00006   0.00018   3.14049
   D143      -0.00012   0.00000   0.00025   0.00003   0.00028   0.00016
   D144       0.00062   0.00000   0.00009  -0.00005   0.00005   0.00067
   D145      -3.05876   0.00000   0.00015   0.00006   0.00022  -3.05854
   D146       3.14102   0.00000  -0.00004  -0.00002  -0.00005   3.14097
   D147       0.08164   0.00000   0.00002   0.00009   0.00012   0.08176
   D148      -1.00401   0.00000  -0.00013  -0.00015  -0.00028  -1.00429
   D149       0.92927  -0.00001  -0.00002  -0.00019  -0.00021   0.92906
   D150       3.08453   0.00001  -0.00002  -0.00008  -0.00010   3.08444
   D151       2.04853   0.00000  -0.00020  -0.00027  -0.00047   2.04806
   D152      -2.30138  -0.00001  -0.00009  -0.00031  -0.00040  -2.30178
   D153      -0.14611   0.00001  -0.00009  -0.00020  -0.00029  -0.14640
   D154      -1.55118   0.00000   0.00005  -0.00088  -0.00083  -1.55201
   D155       1.23127   0.00001   0.00012   0.00009   0.00021   1.23148
   D156       2.73155   0.00001   0.00001  -0.00084  -0.00083   2.73072
   D157      -0.76918   0.00001   0.00008   0.00013   0.00021  -0.76897
   D158       0.61225  -0.00001  -0.00005  -0.00096  -0.00101   0.61124
   D159      -2.88848   0.00000   0.00002   0.00001   0.00003  -2.88846
   D160       2.14974  -0.00001   0.00004   0.00044   0.00047   2.15021
   D161      -0.63816  -0.00001   0.00001  -0.00051  -0.00050  -0.63866
   D162       0.25805   0.00000  -0.00199  -0.00175  -0.00373   0.25432
   D163       3.09922   0.00000  -0.00194  -0.00096  -0.00290   3.09632
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.002118     0.001800     NO 
 RMS     Displacement     0.000391     0.001200     YES
 Predicted change in Energy=-7.825506D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.108855   -2.742181    3.020369
      2          6           0       -2.463272   -3.561299    1.869360
      3          6           0       -1.222032   -2.904604    1.339494
      4          6           0       -0.998565   -2.178168    0.182048
      5          7           0       -0.017963   -2.829242    2.058501
      6          6           0        0.876112   -2.073408    1.347689
      7          7           0        0.306745   -1.653077    0.205082
      8          6           0       -4.596477    0.095561    0.961960
      9          6           0       -4.961864    0.944381   -0.275869
     10          6           0       -4.937408    0.139779   -1.604552
     11          6           0       -3.577282   -0.480720   -1.874744
     12          8           0       -2.600725    0.422655   -2.131934
     13          8           0       -3.359309   -1.719184   -1.821536
     14          6           0       -1.770664    4.114445    2.645164
     15          6           0       -1.704944    4.247707    1.099645
     16          6           0       -0.657829    3.354448    0.500358
     17          6           0       -0.746430    2.130461   -0.140882
     18          7           0        0.718286    3.615403    0.599007
     19          6           0        1.409120    2.573715    0.039453
     20          7           0        0.546273    1.647691   -0.409917
     21          6           0        5.501956    0.185486    2.380003
     22          6           0        6.049612   -0.189752    0.984149
     23          6           0        4.951512   -0.313360   -0.036802
     24          6           0        3.587432   -0.114847    0.076552
     25          7           0        5.144938   -0.681967   -1.377295
     26          6           0        3.930848   -0.697498   -2.018017
     27          7           0        2.960532   -0.356690   -1.158563
     28         30           0        0.871789   -0.243908   -1.228833
     29          1           0       -4.028174   -3.231813    3.362604
     30          1           0       -3.364260   -1.733060    2.684809
     31          1           0       -2.436346   -2.657593    3.884886
     32          1           0       -3.174144   -3.652799    1.041674
     33          1           0       -2.246121   -4.581617    2.216148
     34          1           0       -1.676951   -2.025093   -0.647482
     35          1           0        0.160885   -3.272315    2.950987
     36          1           0        1.886020   -1.878581    1.667717
     37          1           0       -3.564552   -0.273118    0.896354
     38          1           0       -5.258791   -0.775736    1.047414
     39          1           0       -4.691481    0.685789    1.883226
     40          1           0       -5.970084    1.361939   -0.150346
     41          1           0       -4.273282    1.796170   -0.365581
     42          1           0       -5.673963   -0.669689   -1.569397
     43          1           0       -5.188862    0.809562   -2.436138
     44          1           0       -1.992004    3.081214    2.937190
     45          1           0       -2.558527    4.760601    3.049349
     46          1           0       -0.823871    4.407049    3.117956
     47          1           0       -2.674897    3.978432    0.667889
     48          1           0       -1.520423    5.295656    0.824382
     49          1           0       -1.627187    1.599721   -0.470972
     50          1           0        1.129761    4.449655    0.998619
     51          1           0        2.482736    2.534828   -0.041350
     52          1           0        4.980889    1.150535    2.358920
     53          1           0        4.810374   -0.578735    2.755485
     54          1           0        6.326063    0.268759    3.096251
     55          1           0        6.601677   -1.138432    1.051614
     56          1           0        6.775436    0.570287    0.660132
     57          1           0        3.028677    0.185771    0.946819
     58          1           0        6.036198   -0.902995   -1.805761
     59          1           0        3.798171   -0.950149   -3.057917
     60          8           0       -0.350047   -0.416406   -2.692781
     61          1           0       -0.294171   -0.989792   -3.475433
     62          1           0       -1.629340    0.020554   -2.435017
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728938      0.0966471      0.0852403
 Standard basis: LANL2DZ (5D, 7F)
 There are   338 symmetry adapted cartesian basis functions of A   symmetry.
 There are   336 symmetry adapted basis functions of A   symmetry.
   336 basis functions,   871 primitive gaussians,   338 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      3033.0944275016 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75900.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   336 RedAO= T EigKep=  1.44D-03  NBF=   336
 NBsUse=   336 1.00D-06 EigRej= -1.00D+00 NBFU=   336
 Initial guess from the checkpoint file:  "crystal_high_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000006    0.000010   -0.000020 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1363.46753702     A.U. after    7 cycles
            NFock=  7  Conv=0.53D-08     -V/T= 1.9701
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   22578 NPrTT=  159093 LenC2=   20123 LenP2D=   75900.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004957    0.000010790    0.000015204
      3        6          -0.000002308    0.000004235   -0.000004855
      4        6           0.000002713    0.000000103    0.000003573
      5        7          -0.000012588    0.000003805    0.000012875
      6        6           0.000015938   -0.000000828   -0.000020106
      7        7          -0.000008148   -0.000015882    0.000013584
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000610   -0.000018183   -0.000014364
     10        6          -0.000001422    0.000013135    0.000024444
     11        6          -0.000000663   -0.000005762   -0.000001487
     12        8          -0.000019368   -0.000010195    0.000006257
     13        8          -0.000001748   -0.000005412    0.000002358
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004279   -0.000002897    0.000000796
     16        6           0.000019015    0.000002334    0.000001635
     17        6          -0.000009565    0.000017695   -0.000002075
     18        7          -0.000012046   -0.000004022    0.000011942
     19        6           0.000007679   -0.000012279   -0.000002833
     20        7          -0.000020462   -0.000007852    0.000008361
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000000790    0.000001319    0.000007537
     23        6          -0.000019294   -0.000006799    0.000006676
     24        6           0.000016024    0.000015185    0.000013816
     25        7           0.000003880    0.000003534    0.000000427
     26        6           0.000010084    0.000007361    0.000008253
     27        7          -0.000014404   -0.000022624   -0.000027701
     28       30           0.000014926    0.000034712   -0.000014481
     29        1           0.000000058    0.000000582    0.000001014
     30        1           0.000000227    0.000000330    0.000002994
     31        1          -0.000000431    0.000001567    0.000003293
     32        1           0.000000220   -0.000001533   -0.000001107
     33        1           0.000002242   -0.000004271   -0.000004271
     34        1           0.000002131    0.000003776   -0.000000050
     35        1           0.000000816   -0.000000715   -0.000000492
     36        1          -0.000002704    0.000001528    0.000003884
     37        1          -0.000001864   -0.000001338    0.000000280
     38        1           0.000001614   -0.000000655   -0.000000341
     39        1          -0.000000063    0.000002584    0.000000523
     40        1          -0.000001120    0.000002809    0.000001923
     41        1          -0.000000279    0.000005082    0.000003235
     42        1          -0.000000136   -0.000003766   -0.000003937
     43        1          -0.000000441   -0.000001572   -0.000002569
     44        1          -0.000000405    0.000000781    0.000001223
     45        1          -0.000000197    0.000000209    0.000000634
     46        1           0.000000179   -0.000000868   -0.000000254
     47        1           0.000001212   -0.000000270   -0.000001987
     48        1          -0.000001330    0.000001015   -0.000000826
     49        1           0.000003080   -0.000003915    0.000001755
     50        1           0.000002261    0.000001434   -0.000004436
     51        1          -0.000000394    0.000003735   -0.000000899
     52        1          -0.000002666    0.000001683    0.000001526
     53        1          -0.000002719    0.000000782    0.000001220
     54        1          -0.000001453    0.000000232    0.000000763
     55        1           0.000002382   -0.000000314   -0.000002191
     56        1          -0.000001500    0.000001602   -0.000001866
     57        1          -0.000001513   -0.000003388   -0.000001214
     58        1          -0.000001284   -0.000001593   -0.000001847
     59        1          -0.000001837   -0.000001325   -0.000000012
     60        8          -0.000042132   -0.000050559    0.000000876
     61        1           0.000021844    0.000000712   -0.000002711
     62        1           0.000049153    0.000054427   -0.000017368
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054427 RMS     0.000010667

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000020862 RMS     0.000004640
 Search for a local minimum.
 Step number  43 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43
 DE= -1.20D-07 DEPred=-7.83D-08 R= 1.53D+00
 Trust test= 1.53D+00 RLast= 6.84D-03 DXMaxT set to 1.68D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  0
     Eigenvalues ---    0.00023   0.00078   0.00117   0.00189   0.00202
     Eigenvalues ---    0.00229   0.00244   0.00251   0.00375   0.00460
     Eigenvalues ---    0.00519   0.00817   0.00868   0.01059   0.01382
     Eigenvalues ---    0.01437   0.01479   0.01544   0.01743   0.01861
     Eigenvalues ---    0.01893   0.01928   0.01976   0.02048   0.02067
     Eigenvalues ---    0.02171   0.02231   0.02271   0.02523   0.02591
     Eigenvalues ---    0.02988   0.03300   0.03595   0.03916   0.03949
     Eigenvalues ---    0.04044   0.04111   0.04182   0.04244   0.04507
     Eigenvalues ---    0.04588   0.04627   0.04827   0.04969   0.05032
     Eigenvalues ---    0.05320   0.05350   0.05354   0.05372   0.05390
     Eigenvalues ---    0.05414   0.05457   0.05468   0.05517   0.05534
     Eigenvalues ---    0.05546   0.06012   0.07384   0.08460   0.09109
     Eigenvalues ---    0.09295   0.09316   0.09370   0.09614   0.10129
     Eigenvalues ---    0.10882   0.11208   0.11868   0.12394   0.12591
     Eigenvalues ---    0.12718   0.12836   0.13045   0.13622   0.14638
     Eigenvalues ---    0.15008   0.15623   0.15824   0.15926   0.15954
     Eigenvalues ---    0.15971   0.15992   0.15994   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16004   0.16007   0.16008   0.16014
     Eigenvalues ---    0.16018   0.16040   0.16056   0.16061   0.16122
     Eigenvalues ---    0.16184   0.16224   0.17199   0.17524   0.19793
     Eigenvalues ---    0.21064   0.21681   0.22149   0.22182   0.22755
     Eigenvalues ---    0.22783   0.22971   0.23015   0.23295   0.23492
     Eigenvalues ---    0.23552   0.24167   0.24683   0.24909   0.26341
     Eigenvalues ---    0.26668   0.27267   0.27468   0.27993   0.28745
     Eigenvalues ---    0.29275   0.30692   0.31866   0.32029   0.32766
     Eigenvalues ---    0.33811   0.33845   0.33917   0.33931   0.33942
     Eigenvalues ---    0.33995   0.34013   0.34026   0.34071   0.34115
     Eigenvalues ---    0.34135   0.34190   0.34210   0.34230   0.34282
     Eigenvalues ---    0.34293   0.34319   0.34353   0.34369   0.34394
     Eigenvalues ---    0.34433   0.34932   0.35642   0.35999   0.36211
     Eigenvalues ---    0.36363   0.36415   0.36456   0.39309   0.39531
     Eigenvalues ---    0.40247   0.42686   0.42924   0.43229   0.45155
     Eigenvalues ---    0.45474   0.45541   0.45591   0.45639   0.45852
     Eigenvalues ---    0.46532   0.49890   0.49949   0.50266   0.54161
     Eigenvalues ---    0.54546   0.55455   0.57356   0.703441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.67401069D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46067   -0.31639   -0.30096    0.07845    0.07822
 Iteration  1 RMS(Cart)=  0.00030963 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.73881  -0.00001   0.00000   0.00000   0.00000  -5.73881
    Y1       -5.51550   0.00001   0.00000   0.00000   0.00000  -5.51550
    Z1        5.47391   0.00002   0.00000   0.00000   0.00000   5.47391
    X8       -8.67309   0.00000   0.00000   0.00000   0.00000  -8.67309
    Y8       -0.03652   0.00000   0.00000   0.00000   0.00000  -0.03652
    Z8        1.84605   0.00000   0.00000   0.00000   0.00000   1.84605
   X14       -3.41501   0.00000   0.00000   0.00000   0.00000  -3.41501
   Y14        7.49807   0.00000   0.00000   0.00000   0.00000   7.49807
   Z14        5.29476   0.00000   0.00000   0.00000   0.00000   5.29476
   X21       10.43327  -0.00001   0.00000   0.00000   0.00000  10.43327
   Y21        0.31747   0.00001   0.00000   0.00000   0.00000   0.31747
   Z21        4.33660   0.00001   0.00000   0.00000   0.00000   4.33660
    R1        2.93520  -0.00001  -0.00001  -0.00003  -0.00004   2.93516
    R2        2.07182   0.00000   0.00000   0.00000   0.00000   2.07182
    R3        2.06677   0.00000   0.00000   0.00000   0.00000   2.06678
    R4        2.07596   0.00000   0.00000   0.00000   0.00000   2.07596
    R5        2.83628   0.00000   0.00000   0.00000   0.00000   2.83628
    R6        2.06903   0.00000   0.00000   0.00000   0.00000   2.06903
    R7        2.07738   0.00000   0.00001   0.00001   0.00001   2.07739
    R8        2.61666   0.00000   0.00000  -0.00001   0.00000   2.61666
    R9        2.65399   0.00000  -0.00003   0.00001  -0.00002   2.65397
   R10        2.65914  -0.00001  -0.00001  -0.00001  -0.00002   2.65912
   R11        2.04559   0.00000  -0.00001   0.00000  -0.00001   2.04558
   R12        2.58824   0.00001   0.00002   0.00001   0.00003   2.58828
   R13        1.91305   0.00000   0.00000   0.00000   0.00000   1.91305
   R14        2.53984  -0.00001  -0.00001   0.00000  -0.00001   2.53983
   R15        2.03555   0.00000   0.00000   0.00000   0.00000   2.03555
   R16        3.94638   0.00001   0.00007   0.00004   0.00011   3.94649
   R17        2.91914   0.00000  -0.00003   0.00000  -0.00003   2.91911
   R18        2.07448   0.00000   0.00001   0.00000   0.00000   2.07449
   R19        2.07450   0.00000   0.00000   0.00000   0.00000   2.07450
   R20        2.07537   0.00000   0.00000   0.00000   0.00001   2.07538
   R21        2.93570  -0.00001   0.00001  -0.00003  -0.00001   2.93569
   R22        2.07579   0.00000   0.00001   0.00000   0.00001   2.07580
   R23        2.07676   0.00000   0.00000   0.00001   0.00001   2.07677
   R24        2.87087   0.00001   0.00001   0.00001   0.00003   2.87090
   R25        2.06922   0.00000   0.00000   0.00000   0.00001   2.06923
   R26        2.07300   0.00000  -0.00001   0.00000  -0.00001   2.07299
   R27        2.56049   0.00001   0.00005  -0.00001   0.00004   2.56053
   R28        2.37846   0.00000   0.00000   0.00001   0.00001   2.37846
   R29        2.06762   0.00002   0.00005   0.00004   0.00009   2.06771
   R30        6.72447   0.00000  -0.00007  -0.00012  -0.00020   6.72427
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   R38        2.61656   0.00000   0.00002   0.00000   0.00002   2.61658
   R39        2.65338  -0.00001  -0.00006   0.00000  -0.00006   2.65332
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   R47        2.92092  -0.00001  -0.00002  -0.00001  -0.00003   2.92089
   R48        2.07292   0.00000   0.00001   0.00000   0.00001   2.07293
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   R51        2.84304   0.00000   0.00000   0.00001   0.00001   2.84305
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   R53        2.07824   0.00000   0.00001   0.00000   0.00001   2.07825
   R54        2.61368  -0.00001   0.00002  -0.00001   0.00001   2.61370
   R55        2.65250   0.00000  -0.00006   0.00001  -0.00004   2.65245
   R56        2.65707   0.00002  -0.00001   0.00003   0.00003   2.65709
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   R59        1.91486   0.00000   0.00000   0.00000   0.00000   1.91486
   R60        2.53274   0.00000   0.00001   0.00000   0.00000   2.53275
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   R65        2.60067  -0.00001   0.00005  -0.00005  -0.00001   2.60067
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    A5        1.87765   0.00000  -0.00001  -0.00001  -0.00002   1.87763
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   A13        2.28910   0.00001  -0.00006   0.00002  -0.00004   2.28906
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   A24        2.20581   0.00000   0.00003   0.00001   0.00004   2.20585
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   A26        2.08466   0.00000   0.00001  -0.00003  -0.00002   2.08465
   A27        2.31875   0.00000  -0.00002   0.00002   0.00001   2.31876
   A28        1.93800   0.00000   0.00004   0.00001   0.00005   1.93804
   A29        1.93456   0.00000   0.00001   0.00000   0.00001   1.93457
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   A34        1.97908   0.00001   0.00006   0.00004   0.00009   1.97917
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   A36        1.92102   0.00000   0.00002  -0.00002   0.00000   1.92102
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   A40        1.95816   0.00001  -0.00001   0.00004   0.00004   1.95820
   A41        1.92285   0.00000  -0.00001   0.00001   0.00000   1.92285
   A42        1.90553   0.00000  -0.00002   0.00001  -0.00001   1.90552
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   A45        1.89812   0.00000   0.00002  -0.00002   0.00001   1.89813
   A46        1.98965   0.00001  -0.00004   0.00002  -0.00002   1.98962
   A47        2.15247  -0.00001   0.00001  -0.00004  -0.00003   2.15244
   A48        2.14034   0.00000   0.00003   0.00003   0.00006   2.14039
   A49        2.03469  -0.00001  -0.00003   0.00004   0.00001   2.03470
   A50        1.49857   0.00001   0.00005   0.00004   0.00009   1.49866
   A51        1.93328   0.00000   0.00000   0.00001   0.00001   1.93329
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   A55        1.88658   0.00000   0.00001  -0.00001   0.00001   1.88659
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   A57        1.95609   0.00000   0.00000   0.00000   0.00000   1.95609
   A58        1.91112   0.00000   0.00000   0.00002   0.00002   1.91114
   A59        1.91584   0.00000  -0.00001   0.00000  -0.00001   1.91582
   A60        1.89025   0.00000  -0.00006   0.00001  -0.00005   1.89020
   A61        1.92865   0.00000   0.00006  -0.00002   0.00004   1.92869
   A62        1.85912   0.00000   0.00001  -0.00001   0.00000   1.85912
   A63        2.29997  -0.00001  -0.00017   0.00003  -0.00014   2.29983
   A64        2.14717   0.00001   0.00015  -0.00003   0.00012   2.14729
   A65        1.83334   0.00000   0.00002   0.00000   0.00002   1.83336
   A66        1.91064   0.00000  -0.00001   0.00000  -0.00001   1.91062
   A67        2.24997   0.00000  -0.00002   0.00003   0.00001   2.24998
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   A70        2.18855   0.00000   0.00004   0.00000   0.00004   2.18859
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   A73        2.16615   0.00000  -0.00002  -0.00001  -0.00003   2.16612
   A74        2.20212   0.00000   0.00002   0.00001   0.00003   2.20215
   A75        1.86494   0.00000   0.00000  -0.00001   0.00000   1.86494
   A76        2.12916   0.00002   0.00004   0.00004   0.00008   2.12924
   A77        2.28637  -0.00002  -0.00004  -0.00004  -0.00009   2.28628
   A78        1.94392   0.00000   0.00001   0.00000   0.00002   1.94393
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   A89        1.85766   0.00000  -0.00002   0.00000  -0.00002   1.85764
   A90        2.28160   0.00001  -0.00006   0.00006  -0.00001   2.28159
   A91        2.17618  -0.00001   0.00005  -0.00006   0.00000   2.17617
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   A96        1.90372   0.00000   0.00001   0.00000   0.00001   1.90373
   A97        2.19236   0.00000   0.00004   0.00000   0.00004   2.19240
   A98        2.18710   0.00000  -0.00005   0.00000  -0.00005   2.18705
   A99        1.91568   0.00000  -0.00001   0.00001   0.00000   1.91568
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   A103       2.05464  -0.00001   0.00002   0.00001   0.00003   2.05466
   A104       2.36697   0.00001  -0.00002   0.00001  -0.00001   2.36696
   A105       1.87549  -0.00001  -0.00007   0.00002  -0.00004   1.87545
   A106       1.78300   0.00000  -0.00003  -0.00005  -0.00009   1.78291
   A107       1.86664   0.00000  -0.00002  -0.00004  -0.00006   1.86657
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   A109       1.85686   0.00001   0.00002   0.00003   0.00005   1.85691
   A110       2.28854   0.00000  -0.00003   0.00006   0.00004   2.28858
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   A112       2.00578  -0.00001  -0.00014   0.00010  -0.00004   2.00575
   A113       1.97319   0.00002   0.00017   0.00003   0.00019   1.97338
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   A115       3.03067   0.00001   0.00013  -0.00004   0.00009   3.03076
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   D81        1.76300   0.00000   0.00007   0.00020   0.00027   1.76327
   D82       -1.28731   0.00000   0.00014   0.00015   0.00029  -1.28701
   D83       -0.34710   0.00000   0.00011   0.00017   0.00028  -0.34683
   D84        2.88577   0.00000   0.00018   0.00012   0.00030   2.88607
   D85       -2.37735   0.00000   0.00010   0.00018   0.00028  -2.37707
   D86        0.85553   0.00000   0.00017   0.00014   0.00031   0.85583
   D87       -3.04827   0.00000   0.00004   0.00000   0.00004  -3.04823
   D88        0.15897   0.00000   0.00003  -0.00011  -0.00008   0.15890
   D89        0.01410   0.00000  -0.00001   0.00003   0.00002   0.01412
   D90       -3.06184   0.00000  -0.00002  -0.00007  -0.00009  -3.06193
   D91        3.06591   0.00000  -0.00006   0.00004  -0.00002   3.06589
   D92       -0.10004   0.00000  -0.00016  -0.00005  -0.00021  -0.10025
   D93       -0.00524   0.00000   0.00000   0.00000   0.00001  -0.00523
   D94        3.11200   0.00000  -0.00009  -0.00009  -0.00018   3.11182
   D95       -0.01799   0.00000   0.00001  -0.00006  -0.00004  -0.01803
   D96        3.05258   0.00000  -0.00001  -0.00021  -0.00022   3.05235
   D97        3.06370   0.00000   0.00002   0.00004   0.00006   3.06376
   D98       -0.14892   0.00000  -0.00001  -0.00011  -0.00012  -0.14905
   D99       -0.00594   0.00000   0.00000  -0.00004  -0.00003  -0.00597
   D100       3.10993   0.00000  -0.00002  -0.00007  -0.00009   3.10984
   D101      -3.12309   0.00000   0.00010   0.00005   0.00015  -3.12294
   D102      -0.00722   0.00000   0.00008   0.00002   0.00010  -0.00712
   D103       0.01448   0.00000  -0.00001   0.00006   0.00005   0.01453
   D104      -3.04727   0.00000   0.00001   0.00023   0.00024  -3.04703
   D105      -3.10073   0.00000   0.00001   0.00009   0.00010  -3.10062
   D106       0.12070   0.00000   0.00004   0.00026   0.00030   0.12100
   D107      -1.18104   0.00000   0.00006  -0.00010  -0.00005  -1.18109
   D108      -3.04214   0.00000   0.00007  -0.00004   0.00002  -3.04212
   D109       0.81338   0.00000   0.00001  -0.00013  -0.00011   0.81326
   D110       1.87043   0.00000   0.00003  -0.00030  -0.00027   1.87016
   D111       0.00933   0.00000   0.00004  -0.00024  -0.00020   0.00913
   D112      -2.41833   0.00000  -0.00002  -0.00032  -0.00034  -2.41867
   D113      -1.05775   0.00000   0.00001  -0.00002  -0.00001  -1.05775
   D114       3.09912   0.00000   0.00001  -0.00004  -0.00003   3.09909
   D115       1.07062   0.00000   0.00004  -0.00004  -0.00001   1.07061
   D116       1.06172   0.00000   0.00001  -0.00004  -0.00003   1.06169
   D117      -1.06460   0.00000   0.00000  -0.00006  -0.00005  -1.06465
   D118      -3.09310   0.00000   0.00003  -0.00006  -0.00003  -3.09313
   D119      -3.13974   0.00000   0.00002  -0.00003   0.00000  -3.13975
   D120       1.01713   0.00000   0.00002  -0.00005  -0.00003   1.01710
   D121      -1.01138   0.00000   0.00005  -0.00005   0.00000  -1.01138
   D122       0.03260   0.00000   0.00018   0.00011   0.00030   0.03290
   D123      -3.10652   0.00000   0.00022   0.00003   0.00026  -3.10627
   D124       2.15571   0.00000   0.00020   0.00014   0.00034   2.15604
   D125      -0.98342   0.00000   0.00023   0.00006   0.00029  -0.98312
   D126      -2.09185   0.00000   0.00017   0.00012   0.00029  -2.09157
   D127       1.05221   0.00000   0.00021   0.00004   0.00025   1.05246
   D128      -3.13790   0.00000   0.00006  -0.00005   0.00001  -3.13789
   D129       0.01065   0.00000   0.00001  -0.00011  -0.00010   0.01055
   D130       0.00159   0.00000   0.00003   0.00002   0.00005   0.00163
   D131      -3.13304   0.00000  -0.00002  -0.00005  -0.00006  -3.13311
   D132       3.13849   0.00000  -0.00005   0.00007   0.00002   3.13851
   D133      -0.00168   0.00000  -0.00018   0.00011  -0.00007  -0.00175
   D134      -0.00117   0.00000  -0.00002   0.00001  -0.00001  -0.00118
   D135      -3.14134   0.00000  -0.00015   0.00005  -0.00010  -3.14144
   D136      -0.00144   0.00000  -0.00002  -0.00004  -0.00007  -0.00151
   D137       3.07509   0.00000  -0.00003   0.00004   0.00002   3.07511
   D138       3.13372   0.00000   0.00002   0.00002   0.00004   3.13375
   D139      -0.07294   0.00000   0.00002   0.00011   0.00012  -0.07282
   D140       0.00032   0.00000   0.00000  -0.00004  -0.00003   0.00028
   D141      -3.14001   0.00000   0.00003  -0.00001   0.00003  -3.13998
   D142       3.14049   0.00000   0.00013  -0.00008   0.00006   3.14055
   D143       0.00016   0.00000   0.00017  -0.00005   0.00012   0.00028
   D144       0.00067   0.00000   0.00001   0.00005   0.00006   0.00073
   D145      -3.05854   0.00000   0.00001  -0.00006  -0.00005  -3.05859
   D146       3.14097   0.00000  -0.00002   0.00002   0.00000   3.14096
   D147       0.08176   0.00000  -0.00002  -0.00009  -0.00011   0.08164
   D148      -1.00429   0.00000  -0.00017   0.00003  -0.00014  -1.00443
   D149       0.92906  -0.00001  -0.00021   0.00003  -0.00018   0.92887
   D150       3.08444   0.00001  -0.00007   0.00010   0.00004   3.08447
   D151       2.04806   0.00001  -0.00017   0.00015  -0.00002   2.04804
   D152      -2.30178  -0.00001  -0.00021   0.00015  -0.00007  -2.30184
   D153      -0.14640   0.00001  -0.00007   0.00022   0.00015  -0.14624
   D154      -1.55201   0.00000  -0.00007   0.00000  -0.00008  -1.55208
   D155       1.23148   0.00000   0.00014   0.00035   0.00049   1.23197
   D156       2.73072   0.00001   0.00000  -0.00002  -0.00002   2.73070
   D157      -0.76897   0.00001   0.00021   0.00033   0.00054  -0.76843
   D158       0.61124  -0.00001  -0.00018  -0.00008  -0.00026   0.61097
   D159      -2.88846   0.00000   0.00003   0.00027   0.00030  -2.88816
   D160       2.15021  -0.00001   0.00001   0.00014   0.00016   2.15037
   D161      -0.63866  -0.00001  -0.00015  -0.00022  -0.00036  -0.63902
   D162       0.25432   0.00000  -0.00149  -0.00261  -0.00410   0.25022
   D163       3.09632   0.00000  -0.00133  -0.00233  -0.00366   3.09266
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001758     0.001800     YES
 RMS     Displacement     0.000310     0.001200     YES
 Predicted change in Energy=-4.392806D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.0369         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.9187         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 2.8967         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -4.5896         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                -0.0193         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 0.9769         -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -1.8071         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                3.9678         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)                2.8019         -DE/DX =    0.0                 !
 ! X21   R(21,-1)                5.521          -DE/DX =    0.0                 !
 ! Y21   R(21,-2)                0.168          -DE/DX =    0.0                 !
 ! Z21   R(21,-3)                2.2948         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5532         -DE/DX =    0.0                 !
 ! R2    R(1,29)                 1.0964         -DE/DX =    0.0                 !
 ! R3    R(1,30)                 1.0937         -DE/DX =    0.0                 !
 ! R4    R(1,31)                 1.0985         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5009         -DE/DX =    0.0                 !
 ! R6    R(2,32)                 1.0949         -DE/DX =    0.0                 !
 ! R7    R(2,33)                 1.0993         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3847         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4044         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4072         -DE/DX =    0.0                 !
 ! R11   R(4,34)                 1.0825         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3696         -DE/DX =    0.0                 !
 ! R13   R(5,35)                 1.0123         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.344          -DE/DX =    0.0                 !
 ! R15   R(6,36)                 1.0772         -DE/DX =    0.0                 !
 ! R16   R(7,28)                 2.0883         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5447         -DE/DX =    0.0                 !
 ! R18   R(8,37)                 1.0978         -DE/DX =    0.0                 !
 ! R19   R(8,38)                 1.0978         -DE/DX =    0.0                 !
 ! R20   R(8,39)                 1.0982         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5535         -DE/DX =    0.0                 !
 ! R22   R(9,40)                 1.0985         -DE/DX =    0.0                 !
 ! R23   R(9,41)                 1.099          -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.5192         -DE/DX =    0.0                 !
 ! R25   R(10,42)                1.095          -DE/DX =    0.0                 !
 ! R26   R(10,43)                1.097          -DE/DX =    0.0                 !
 ! R27   R(11,12)                1.355          -DE/DX =    0.0                 !
 ! R28   R(11,13)                1.2586         -DE/DX =    0.0                 !
 ! R29   R(12,62)                1.0941         -DE/DX =    0.0                 !
 ! R30   R(13,61)                3.5584         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5526         -DE/DX =    0.0                 !
 ! R32   R(14,44)                1.0963         -DE/DX =    0.0                 !
 ! R33   R(14,45)                1.0962         -DE/DX =    0.0                 !
 ! R34   R(14,46)                1.098          -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5012         -DE/DX =    0.0                 !
 ! R36   R(15,47)                1.0953         -DE/DX =    0.0                 !
 ! R37   R(15,48)                1.0991         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.3846         -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4041         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.4059         -DE/DX =    0.0                 !
 ! R41   R(17,49)                1.08           -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3695         -DE/DX =    0.0                 !
 ! R43   R(18,50)                1.0124         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3431         -DE/DX =    0.0                 !
 ! R45   R(19,51)                1.0774         -DE/DX =    0.0                 !
 ! R46   R(20,28)                2.0868         -DE/DX =    0.0                 !
 ! R47   R(21,22)                1.5457         -DE/DX =    0.0                 !
 ! R48   R(21,52)                1.0969         -DE/DX =    0.0                 !
 ! R49   R(21,53)                1.097          -DE/DX =    0.0                 !
 ! R50   R(21,54)                1.095          -DE/DX =    0.0                 !
 ! R51   R(22,23)                1.5045         -DE/DX =    0.0                 !
 ! R52   R(22,55)                1.0997         -DE/DX =    0.0                 !
 ! R53   R(22,56)                1.0998         -DE/DX =    0.0                 !
 ! R54   R(23,24)                1.3831         -DE/DX =    0.0                 !
 ! R55   R(23,25)                1.4036         -DE/DX =    0.0                 !
 ! R56   R(24,27)                1.4061         -DE/DX =    0.0                 !
 ! R57   R(24,57)                1.077          -DE/DX =    0.0                 !
 ! R58   R(25,26)                1.3729         -DE/DX =    0.0                 !
 ! R59   R(25,58)                1.0133         -DE/DX =    0.0                 !
 ! R60   R(26,27)                1.3403         -DE/DX =    0.0                 !
 ! R61   R(26,59)                1.0783         -DE/DX =    0.0                 !
 ! R62   R(27,28)                2.093          -DE/DX =    0.0                 !
 ! R63   R(28,60)                1.9146         -DE/DX =    0.0                 !
 ! R64   R(60,61)                0.9718         -DE/DX =    0.0                 !
 ! R65   R(60,62)                1.3762         -DE/DX =    0.0                 !
 ! A1    A(2,1,29)             110.1402         -DE/DX =    0.0                 !
 ! A2    A(2,1,30)             110.8721         -DE/DX =    0.0                 !
 ! A3    A(2,1,31)             111.6744         -DE/DX =    0.0                 !
 ! A4    A(29,1,30)            108.1811         -DE/DX =    0.0                 !
 ! A5    A(29,1,31)            107.5812         -DE/DX =    0.0                 !
 ! A6    A(30,1,31)            108.2621         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              111.9998         -DE/DX =    0.0                 !
 ! A8    A(1,2,32)             109.5364         -DE/DX =    0.0                 !
 ! A9    A(1,2,33)             109.7431         -DE/DX =    0.0                 !
 ! A10   A(3,2,32)             107.8563         -DE/DX =    0.0                 !
 ! A11   A(3,2,33)             110.7387         -DE/DX =    0.0                 !
 ! A12   A(32,2,33)            106.8078         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              131.1557         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.4877         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              105.1548         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.3775         -DE/DX =    0.0                 !
 ! A17   A(3,4,34)             127.8515         -DE/DX =    0.0                 !
 ! A18   A(7,4,34)             122.7595         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              108.8791         -DE/DX =    0.0                 !
 ! A20   A(3,5,35)             125.4028         -DE/DX =    0.0                 !
 ! A21   A(6,5,35)             125.7139         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.7095         -DE/DX =    0.0                 !
 ! A23   A(5,6,36)             123.8931         -DE/DX =    0.0                 !
 ! A24   A(7,6,36)             126.3836         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.8688         -DE/DX =    0.0                 !
 ! A26   A(4,7,28)             119.4424         -DE/DX =    0.0                 !
 ! A27   A(6,7,28)             132.8546         -DE/DX =    0.0                 !
 ! A28   A(9,8,37)             111.039          -DE/DX =    0.0                 !
 ! A29   A(9,8,38)             110.8422         -DE/DX =    0.0                 !
 ! A30   A(9,8,39)             110.8803         -DE/DX =    0.0                 !
 ! A31   A(37,8,38)            107.772          -DE/DX =    0.0                 !
 ! A32   A(37,8,39)            108.1763         -DE/DX =    0.0                 !
 ! A33   A(38,8,39)            108.0029         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             113.3928         -DE/DX =    0.0                 !
 ! A35   A(8,9,40)             109.5369         -DE/DX =    0.0                 !
 ! A36   A(8,9,41)             110.0662         -DE/DX =    0.0                 !
 ! A37   A(10,9,40)            108.0027         -DE/DX =    0.0                 !
 ! A38   A(10,9,41)            108.7688         -DE/DX =    0.0                 !
 ! A39   A(40,9,41)            106.8456         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            112.1943         -DE/DX =    0.0                 !
 ! A41   A(9,10,42)            110.1714         -DE/DX =    0.0                 !
 ! A42   A(9,10,43)            109.179          -DE/DX =    0.0                 !
 ! A43   A(11,10,42)           107.8184         -DE/DX =    0.0                 !
 ! A44   A(11,10,43)           108.6494         -DE/DX =    0.0                 !
 ! A45   A(42,10,43)           108.7543         -DE/DX =    0.0                 !
 ! A46   A(10,11,12)           113.9983         -DE/DX =    0.0                 !
 ! A47   A(10,11,13)           123.3277         -DE/DX =    0.0                 !
 ! A48   A(12,11,13)           122.6323         -DE/DX =    0.0                 !
 ! A49   A(11,12,62)           116.5789         -DE/DX =    0.0                 !
 ! A50   A(11,13,61)            85.8616         -DE/DX =    0.0                 !
 ! A51   A(15,14,44)           110.7686         -DE/DX =    0.0                 !
 ! A52   A(15,14,45)           110.2953         -DE/DX =    0.0                 !
 ! A53   A(15,14,46)           111.6695         -DE/DX =    0.0                 !
 ! A54   A(44,14,45)           108.1934         -DE/DX =    0.0                 !
 ! A55   A(44,14,46)           108.0931         -DE/DX =    0.0                 !
 ! A56   A(45,14,46)           107.6925         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           112.0759         -DE/DX =    0.0                 !
 ! A58   A(14,15,47)           109.4989         -DE/DX =    0.0                 !
 ! A59   A(14,15,48)           109.7694         -DE/DX =    0.0                 !
 ! A60   A(16,15,47)           108.3032         -DE/DX =    0.0                 !
 ! A61   A(16,15,48)           110.5036         -DE/DX =    0.0                 !
 ! A62   A(47,15,48)           106.5199         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           131.7788         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           123.0239         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           105.0428         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.4715         -DE/DX =    0.0                 !
 ! A67   A(16,17,49)           128.9137         -DE/DX =    0.0                 !
 ! A68   A(20,17,49)           121.5085         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           108.9244         -DE/DX =    0.0                 !
 ! A70   A(16,18,50)           125.3946         -DE/DX =    0.0                 !
 ! A71   A(19,18,50)           125.6649         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.6984         -DE/DX =    0.0                 !
 ! A73   A(18,19,51)           124.1112         -DE/DX =    0.0                 !
 ! A74   A(20,19,51)           126.1721         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           106.8532         -DE/DX =    0.0                 !
 ! A76   A(17,20,28)           121.9917         -DE/DX =    0.0                 !
 ! A77   A(19,20,28)           130.9995         -DE/DX =    0.0                 !
 ! A78   A(22,21,52)           111.3784         -DE/DX =    0.0                 !
 ! A79   A(22,21,53)           111.3071         -DE/DX =    0.0                 !
 ! A80   A(22,21,54)           110.0289         -DE/DX =    0.0                 !
 ! A81   A(52,21,53)           108.6636         -DE/DX =    0.0                 !
 ! A82   A(52,21,54)           107.6476         -DE/DX =    0.0                 !
 ! A83   A(53,21,54)           107.6716         -DE/DX =    0.0                 !
 ! A84   A(21,22,23)           111.9727         -DE/DX =    0.0                 !
 ! A85   A(21,22,55)           109.384          -DE/DX =    0.0                 !
 ! A86   A(21,22,56)           109.3984         -DE/DX =    0.0                 !
 ! A87   A(23,22,55)           109.7046         -DE/DX =    0.0                 !
 ! A88   A(23,22,56)           109.7893         -DE/DX =    0.0                 !
 ! A89   A(55,22,56)           106.436          -DE/DX =    0.0                 !
 ! A90   A(22,23,24)           130.726          -DE/DX =    0.0                 !
 ! A91   A(22,23,25)           124.6858         -DE/DX =    0.0                 !
 ! A92   A(24,23,25)           104.5881         -DE/DX =    0.0                 !
 ! A93   A(23,24,27)           110.0625         -DE/DX =    0.0                 !
 ! A94   A(23,24,57)           128.1669         -DE/DX =    0.0                 !
 ! A95   A(27,24,57)           121.7693         -DE/DX =    0.0                 !
 ! A96   A(23,25,26)           109.0753         -DE/DX =    0.0                 !
 ! A97   A(23,25,58)           125.6129         -DE/DX =    0.0                 !
 ! A98   A(26,25,58)           125.3117         -DE/DX =    0.0                 !
 ! A99   A(25,26,27)           109.7604         -DE/DX =    0.0                 !
 ! A100  A(25,26,59)           124.161          -DE/DX =    0.0                 !
 ! A101  A(27,26,59)           126.0785         -DE/DX =    0.0                 !
 ! A102  A(24,27,26)           106.5136         -DE/DX =    0.0                 !
 ! A103  A(24,27,28)           117.722          -DE/DX =    0.0                 !
 ! A104  A(26,27,28)           135.6172         -DE/DX =    0.0                 !
 ! A105  A(7,28,20)            107.4578         -DE/DX =    0.0                 !
 ! A106  A(7,28,27)            102.1582         -DE/DX =    0.0                 !
 ! A107  A(7,28,60)            106.9505         -DE/DX =    0.0                 !
 ! A108  A(20,28,27)           101.0312         -DE/DX =    0.0                 !
 ! A109  A(20,28,60)           106.3902         -DE/DX =    0.0                 !
 ! A110  A(27,28,60)           131.1239         -DE/DX =    0.0                 !
 ! A111  A(28,60,61)           129.2159         -DE/DX =    0.0                 !
 ! A112  A(28,60,62)           114.9229         -DE/DX =    0.0                 !
 ! A113  A(61,60,62)           113.0554         -DE/DX =    0.0                 !
 ! A114  A(13,61,60)            72.3683         -DE/DX =    0.0                 !
 ! A115  A(12,62,60)           173.6446         -DE/DX =    0.0                 !
 ! D1    D(29,1,2,3)           178.228          -DE/DX =    0.0                 !
 ! D2    D(29,1,2,32)           58.6061         -DE/DX =    0.0                 !
 ! D3    D(29,1,2,33)          -58.352          -DE/DX =    0.0                 !
 ! D4    D(30,1,2,3)            58.5235         -DE/DX =    0.0                 !
 ! D5    D(30,1,2,32)          -61.0983         -DE/DX =    0.0                 !
 ! D6    D(30,1,2,33)         -178.0565         -DE/DX =    0.0                 !
 ! D7    D(31,1,2,3)           -62.3023         -DE/DX =    0.0                 !
 ! D8    D(31,1,2,32)          178.0758         -DE/DX =    0.0                 !
 ! D9    D(31,1,2,33)           61.1177         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -103.5291         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             70.5078         -DE/DX =    0.0                 !
 ! D12   D(32,2,3,4)            17.0731         -DE/DX =    0.0                 !
 ! D13   D(32,2,3,5)          -168.89           -DE/DX =    0.0                 !
 ! D14   D(33,2,3,4)           133.6132         -DE/DX =    0.0                 !
 ! D15   D(33,2,3,5)           -52.3499         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            173.9236         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,34)            -7.2994         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.9263         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,34)           177.8506         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -174.879          -DE/DX =    0.0                 !
 ! D21   D(2,3,5,35)             5.8352         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.4728         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,35)          -178.813          -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              1.0521         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,28)          -169.7996         -DE/DX =    0.0                 !
 ! D26   D(34,4,7,6)          -177.7996         -DE/DX =    0.0                 !
 ! D27   D(34,4,7,28)           11.3487         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.1743         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,36)          -178.5473         -DE/DX =    0.0                 !
 ! D30   D(35,5,6,7)           179.4574         -DE/DX =    0.0                 !
 ! D31   D(35,5,6,36)            0.7358         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.7416         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,28)           168.3716         -DE/DX =    0.0                 !
 ! D34   D(36,6,7,4)           177.9403         -DE/DX =    0.0                 !
 ! D35   D(36,6,7,28)          -12.9465         -DE/DX =    0.0                 !
 ! D36   D(4,7,28,20)           93.6242         -DE/DX =    0.0                 !
 ! D37   D(4,7,28,27)         -160.5365         -DE/DX =    0.0                 !
 ! D38   D(4,7,28,60)          -20.2725         -DE/DX =    0.0                 !
 ! D39   D(6,7,28,20)          -74.3972         -DE/DX =    0.0                 !
 ! D40   D(6,7,28,27)           31.4421         -DE/DX =    0.0                 !
 ! D41   D(6,7,28,60)          171.7062         -DE/DX =    0.0                 !
 ! D42   D(37,8,9,10)           63.4875         -DE/DX =    0.0                 !
 ! D43   D(37,8,9,40)         -175.7945         -DE/DX =    0.0                 !
 ! D44   D(37,8,9,41)          -58.6016         -DE/DX =    0.0                 !
 ! D45   D(38,8,9,10)          -56.2724         -DE/DX =    0.0                 !
 ! D46   D(38,8,9,40)           64.4457         -DE/DX =    0.0                 !
 ! D47   D(38,8,9,41)         -178.3615         -DE/DX =    0.0                 !
 ! D48   D(39,8,9,10)         -176.218          -DE/DX =    0.0                 !
 ! D49   D(39,8,9,40)          -55.4999         -DE/DX =    0.0                 !
 ! D50   D(39,8,9,41)           61.6929         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)          -58.5282         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,42)           61.6014         -DE/DX =    0.0                 !
 ! D53   D(8,9,10,43)         -179.0301         -DE/DX =    0.0                 !
 ! D54   D(40,9,10,11)         179.8911         -DE/DX =    0.0                 !
 ! D55   D(40,9,10,42)         -59.9793         -DE/DX =    0.0                 !
 ! D56   D(40,9,10,43)          59.3892         -DE/DX =    0.0                 !
 ! D57   D(41,9,10,11)          64.2802         -DE/DX =    0.0                 !
 ! D58   D(41,9,10,42)        -175.5902         -DE/DX =    0.0                 !
 ! D59   D(41,9,10,43)         -56.2217         -DE/DX =    0.0                 !
 ! D60   D(9,10,11,12)         -67.386          -DE/DX =    0.0                 !
 ! D61   D(9,10,11,13)         110.32           -DE/DX =    0.0                 !
 ! D62   D(42,10,11,12)        171.1261         -DE/DX =    0.0                 !
 ! D63   D(42,10,11,13)        -11.168          -DE/DX =    0.0                 !
 ! D64   D(43,10,11,12)         53.422          -DE/DX =    0.0                 !
 ! D65   D(43,10,11,13)       -128.872          -DE/DX =    0.0                 !
 ! D66   D(10,11,12,62)       -173.8073         -DE/DX =    0.0                 !
 ! D67   D(13,11,12,62)          8.4687         -DE/DX =    0.0                 !
 ! D68   D(10,11,13,61)        166.3344         -DE/DX =    0.0                 !
 ! D69   D(12,11,13,61)        -16.1543         -DE/DX =    0.0                 !
 ! D70   D(11,12,62,60)       -119.771          -DE/DX =    0.0                 !
 ! D71   D(11,13,61,60)         52.5244         -DE/DX =    0.0                 !
 ! D72   D(44,14,15,16)        -58.95           -DE/DX =    0.0                 !
 ! D73   D(44,14,15,47)         61.2567         -DE/DX =    0.0                 !
 ! D74   D(44,14,15,48)        177.8599         -DE/DX =    0.0                 !
 ! D75   D(45,14,15,16)       -178.7039         -DE/DX =    0.0                 !
 ! D76   D(45,14,15,47)        -58.4973         -DE/DX =    0.0                 !
 ! D77   D(45,14,15,48)         58.106          -DE/DX =    0.0                 !
 ! D78   D(46,14,15,16)         61.5864         -DE/DX =    0.0                 !
 ! D79   D(46,14,15,47)       -178.2069         -DE/DX =    0.0                 !
 ! D80   D(46,14,15,48)        -61.6037         -DE/DX =    0.0                 !
 ! D81   D(14,15,16,17)        101.0126         -DE/DX =    0.0                 !
 ! D82   D(14,15,16,18)        -73.7573         -DE/DX =    0.0                 !
 ! D83   D(47,15,16,17)        -19.8876         -DE/DX =    0.0                 !
 ! D84   D(47,15,16,18)        165.3425         -DE/DX =    0.0                 !
 ! D85   D(48,15,16,17)       -136.2121         -DE/DX =    0.0                 !
 ! D86   D(48,15,16,18)         49.018          -DE/DX =    0.0                 !
 ! D87   D(15,16,17,20)       -174.653          -DE/DX =    0.0                 !
 ! D88   D(15,16,17,49)          9.1085         -DE/DX =    0.0                 !
 ! D89   D(18,16,17,20)          0.8078         -DE/DX =    0.0                 !
 ! D90   D(18,16,17,49)       -175.4307         -DE/DX =    0.0                 !
 ! D91   D(15,16,18,19)        175.6635         -DE/DX =    0.0                 !
 ! D92   D(15,16,18,50)         -5.732          -DE/DX =    0.0                 !
 ! D93   D(17,16,18,19)         -0.3002         -DE/DX =    0.0                 !
 ! D94   D(17,16,18,50)        178.3043         -DE/DX =    0.0                 !
 ! D95   D(16,17,20,19)         -1.0305         -DE/DX =    0.0                 !
 ! D96   D(16,17,20,28)        174.8998         -DE/DX =    0.0                 !
 ! D97   D(49,17,20,19)        175.537          -DE/DX =    0.0                 !
 ! D98   D(49,17,20,28)         -8.5327         -DE/DX =    0.0                 !
 ! D99   D(16,18,19,20)         -0.3402         -DE/DX =    0.0                 !
 ! D100  D(16,18,19,51)        178.186          -DE/DX =    0.0                 !
 ! D101  D(50,18,19,20)       -178.9399         -DE/DX =    0.0                 !
 ! D102  D(50,18,19,51)         -0.4138         -DE/DX =    0.0                 !
 ! D103  D(18,19,20,17)          0.8297         -DE/DX =    0.0                 !
 ! D104  D(18,19,20,28)       -174.5959         -DE/DX =    0.0                 !
 ! D105  D(51,19,20,17)       -177.6586         -DE/DX =    0.0                 !
 ! D106  D(51,19,20,28)          6.9158         -DE/DX =    0.0                 !
 ! D107  D(17,20,28,7)         -67.6688         -DE/DX =    0.0                 !
 ! D108  D(17,20,28,27)       -174.3021         -DE/DX =    0.0                 !
 ! D109  D(17,20,28,60)         46.6032         -DE/DX =    0.0                 !
 ! D110  D(19,20,28,7)         107.1678         -DE/DX =    0.0                 !
 ! D111  D(19,20,28,27)          0.5345         -DE/DX =    0.0                 !
 ! D112  D(19,20,28,60)       -138.5602         -DE/DX =    0.0                 !
 ! D113  D(52,21,22,23)        -60.6043         -DE/DX =    0.0                 !
 ! D114  D(52,21,22,55)        177.5666         -DE/DX =    0.0                 !
 ! D115  D(52,21,22,56)         61.342          -DE/DX =    0.0                 !
 ! D116  D(53,21,22,23)         60.8319         -DE/DX =    0.0                 !
 ! D117  D(53,21,22,55)        -60.9972         -DE/DX =    0.0                 !
 ! D118  D(53,21,22,56)       -177.2217         -DE/DX =    0.0                 !
 ! D119  D(54,21,22,23)       -179.8939         -DE/DX =    0.0                 !
 ! D120  D(54,21,22,55)         58.277          -DE/DX =    0.0                 !
 ! D121  D(54,21,22,56)        -57.9476         -DE/DX =    0.0                 !
 ! D122  D(21,22,23,24)          1.8678         -DE/DX =    0.0                 !
 ! D123  D(21,22,23,25)       -177.9906         -DE/DX =    0.0                 !
 ! D124  D(55,22,23,24)        123.5128         -DE/DX =    0.0                 !
 ! D125  D(55,22,23,25)        -56.3455         -DE/DX =    0.0                 !
 ! D126  D(56,22,23,24)       -119.8544         -DE/DX =    0.0                 !
 ! D127  D(56,22,23,25)         60.2872         -DE/DX =    0.0                 !
 ! D128  D(22,23,24,27)       -179.7886         -DE/DX =    0.0                 !
 ! D129  D(22,23,24,57)          0.6101         -DE/DX =    0.0                 !
 ! D130  D(25,23,24,27)          0.0911         -DE/DX =    0.0                 !
 ! D131  D(25,23,24,57)       -179.5102         -DE/DX =    0.0                 !
 ! D132  D(22,23,25,26)        179.8221         -DE/DX =    0.0                 !
 ! D133  D(22,23,25,58)         -0.0961         -DE/DX =    0.0                 !
 ! D134  D(24,23,25,26)         -0.067          -DE/DX =    0.0                 !
 ! D135  D(24,23,25,58)       -179.9853         -DE/DX =    0.0                 !
 ! D136  D(23,24,27,26)         -0.0826         -DE/DX =    0.0                 !
 ! D137  D(23,24,27,28)        176.1895         -DE/DX =    0.0                 !
 ! D138  D(57,24,27,26)        179.5487         -DE/DX =    0.0                 !
 ! D139  D(57,24,27,28)         -4.1792         -DE/DX =    0.0                 !
 ! D140  D(23,25,26,27)          0.0182         -DE/DX =    0.0                 !
 ! D141  D(23,25,26,59)       -179.9095         -DE/DX =    0.0                 !
 ! D142  D(58,25,26,27)        179.9368         -DE/DX =    0.0                 !
 ! D143  D(58,25,26,59)          0.009          -DE/DX =    0.0                 !
 ! D144  D(25,26,27,24)          0.0383         -DE/DX =    0.0                 !
 ! D145  D(25,26,27,28)       -175.2417         -DE/DX =    0.0                 !
 ! D146  D(59,26,27,24)        179.9643         -DE/DX =    0.0                 !
 ! D147  D(59,26,27,28)          4.6843         -DE/DX =    0.0                 !
 ! D148  D(24,27,28,7)         -57.5417         -DE/DX =    0.0                 !
 ! D149  D(24,27,28,20)         53.2311         -DE/DX =    0.0                 !
 ! D150  D(24,27,28,60)        176.7252         -DE/DX =    0.0                 !
 ! D151  D(26,27,28,7)         117.3451         -DE/DX =    0.0                 !
 ! D152  D(26,27,28,20)       -131.882          -DE/DX =    0.0                 !
 ! D153  D(26,27,28,60)         -8.388          -DE/DX =    0.0                 !
 ! D154  D(7,28,60,61)         -88.9234         -DE/DX =    0.0                 !
 ! D155  D(7,28,60,62)          70.5589         -DE/DX =    0.0                 !
 ! D156  D(20,28,60,61)        156.459          -DE/DX =    0.0                 !
 ! D157  D(20,28,60,62)        -44.0587         -DE/DX =    0.0                 !
 ! D158  D(27,28,60,61)         35.0212         -DE/DX =    0.0                 !
 ! D159  D(27,28,60,62)       -165.4965         -DE/DX =    0.0                 !
 ! D160  D(28,60,61,13)        123.1982         -DE/DX =    0.0                 !
 ! D161  D(62,60,61,13)        -36.5926         -DE/DX =    0.0                 !
 ! D162  D(28,60,62,12)         14.5714         -DE/DX =    0.0                 !
 ! D163  D(61,60,62,12)        177.4063         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33N6O3Zn(1+)
 Framework group  C1[X(C19H33N6O3Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.108855   -2.742181    3.020369
      2          6           0       -2.463272   -3.561299    1.869360
      3          6           0       -1.222032   -2.904604    1.339494
      4          6           0       -0.998565   -2.178168    0.182048
      5          7           0       -0.017963   -2.829242    2.058501
      6          6           0        0.876112   -2.073408    1.347689
      7          7           0        0.306745   -1.653077    0.205082
      8          6           0       -4.596477    0.095561    0.961960
      9          6           0       -4.961864    0.944381   -0.275869
     10          6           0       -4.937408    0.139779   -1.604552
     11          6           0       -3.577282   -0.480720   -1.874744
     12          8           0       -2.600725    0.422655   -2.131934
     13          8           0       -3.359309   -1.719184   -1.821536
     14          6           0       -1.770664    4.114445    2.645164
     15          6           0       -1.704944    4.247707    1.099645
     16          6           0       -0.657829    3.354448    0.500358
     17          6           0       -0.746430    2.130461   -0.140882
     18          7           0        0.718286    3.615403    0.599007
     19          6           0        1.409120    2.573715    0.039453
     20          7           0        0.546273    1.647691   -0.409917
     21          6           0        5.501956    0.185486    2.380003
     22          6           0        6.049612   -0.189752    0.984149
     23          6           0        4.951512   -0.313360   -0.036802
     24          6           0        3.587432   -0.114847    0.076552
     25          7           0        5.144938   -0.681967   -1.377295
     26          6           0        3.930848   -0.697498   -2.018017
     27          7           0        2.960532   -0.356690   -1.158563
     28         30           0        0.871789   -0.243908   -1.228833
     29          1           0       -4.028174   -3.231813    3.362604
     30          1           0       -3.364260   -1.733060    2.684809
     31          1           0       -2.436346   -2.657593    3.884886
     32          1           0       -3.174144   -3.652799    1.041674
     33          1           0       -2.246121   -4.581617    2.216148
     34          1           0       -1.676951   -2.025093   -0.647482
     35          1           0        0.160885   -3.272315    2.950987
     36          1           0        1.886020   -1.878581    1.667717
     37          1           0       -3.564552   -0.273118    0.896354
     38          1           0       -5.258791   -0.775736    1.047414
     39          1           0       -4.691481    0.685789    1.883226
     40          1           0       -5.970084    1.361939   -0.150346
     41          1           0       -4.273282    1.796170   -0.365581
     42          1           0       -5.673963   -0.669689   -1.569397
     43          1           0       -5.188862    0.809562   -2.436138
     44          1           0       -1.992004    3.081214    2.937190
     45          1           0       -2.558527    4.760601    3.049349
     46          1           0       -0.823871    4.407049    3.117956
     47          1           0       -2.674897    3.978432    0.667889
     48          1           0       -1.520423    5.295656    0.824382
     49          1           0       -1.627187    1.599721   -0.470972
     50          1           0        1.129761    4.449655    0.998619
     51          1           0        2.482736    2.534828   -0.041350
     52          1           0        4.980889    1.150535    2.358920
     53          1           0        4.810374   -0.578735    2.755485
     54          1           0        6.326063    0.268759    3.096251
     55          1           0        6.601677   -1.138432    1.051614
     56          1           0        6.775436    0.570287    0.660132
     57          1           0        3.028677    0.185771    0.946819
     58          1           0        6.036198   -0.902995   -1.805761
     59          1           0        3.798171   -0.950149   -3.057917
     60          8           0       -0.350047   -0.416406   -2.692781
     61          1           0       -0.294171   -0.989792   -3.475433
     62          1           0       -1.629340    0.020554   -2.435017
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728938      0.0966471      0.0852403

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.19722 -19.17991 -19.17898 -14.52848 -14.50808
 Alpha  occ. eigenvalues --  -14.50171 -14.48418 -14.46195 -14.45542 -10.40096
 Alpha  occ. eigenvalues --  -10.37938 -10.37860 -10.37385 -10.37378 -10.34714
 Alpha  occ. eigenvalues --  -10.34551 -10.33635 -10.32251 -10.31592 -10.30372
 Alpha  occ. eigenvalues --  -10.29713 -10.29267 -10.28564 -10.27079 -10.26051
 Alpha  occ. eigenvalues --  -10.25396 -10.24979 -10.24079  -1.16774  -1.14544
 Alpha  occ. eigenvalues --   -1.13811  -1.13299  -1.04774  -1.02606  -1.01914
 Alpha  occ. eigenvalues --   -1.00384  -0.99662  -0.92773  -0.90145  -0.89235
 Alpha  occ. eigenvalues --   -0.86046  -0.85489  -0.83800  -0.82884  -0.77100
 Alpha  occ. eigenvalues --   -0.77026  -0.76592  -0.74922  -0.74248  -0.73610
 Alpha  occ. eigenvalues --   -0.72775  -0.72611  -0.71019  -0.70205  -0.69246
 Alpha  occ. eigenvalues --   -0.69083  -0.68674  -0.68537  -0.68404  -0.67779
 Alpha  occ. eigenvalues --   -0.67449  -0.65378  -0.64641  -0.63476  -0.59851
 Alpha  occ. eigenvalues --   -0.59201  -0.58086  -0.57341  -0.56865  -0.56405
 Alpha  occ. eigenvalues --   -0.56227  -0.55660  -0.55480  -0.54653  -0.53891
 Alpha  occ. eigenvalues --   -0.53791  -0.53578  -0.52939  -0.52774  -0.52443
 Alpha  occ. eigenvalues --   -0.52029  -0.51879  -0.50362  -0.49955  -0.49141
 Alpha  occ. eigenvalues --   -0.48728  -0.48083  -0.47623  -0.47496  -0.46904
 Alpha  occ. eigenvalues --   -0.46149  -0.45875  -0.45540  -0.45070  -0.44829
 Alpha  occ. eigenvalues --   -0.44091  -0.43746  -0.43604  -0.43184  -0.42204
 Alpha  occ. eigenvalues --   -0.41264  -0.40899  -0.40483  -0.40055  -0.39961
 Alpha  occ. eigenvalues --   -0.37294  -0.36400  -0.35443  -0.34647  -0.34520
 Alpha  occ. eigenvalues --   -0.33697  -0.31483
 Alpha virt. eigenvalues --   -0.12978  -0.11426  -0.10556  -0.09316  -0.07730
 Alpha virt. eigenvalues --   -0.06751  -0.05839  -0.05554  -0.05323  -0.04146
 Alpha virt. eigenvalues --   -0.04007  -0.03461  -0.01761  -0.01407  -0.00417
 Alpha virt. eigenvalues --    0.00559   0.01135   0.02006   0.02740   0.03457
 Alpha virt. eigenvalues --    0.03893   0.04058   0.04488   0.04879   0.05088
 Alpha virt. eigenvalues --    0.05412   0.06491   0.06801   0.07281   0.07766
 Alpha virt. eigenvalues --    0.08160   0.08298   0.08882   0.09148   0.09427
 Alpha virt. eigenvalues --    0.09646   0.09950   0.10063   0.10475   0.10919
 Alpha virt. eigenvalues --    0.11389   0.11432   0.11759   0.11842   0.11972
 Alpha virt. eigenvalues --    0.12112   0.12501   0.12829   0.13581   0.13672
 Alpha virt. eigenvalues --    0.13893   0.14260   0.14612   0.14817   0.15503
 Alpha virt. eigenvalues --    0.15800   0.16247   0.16572   0.16939   0.17280
 Alpha virt. eigenvalues --    0.17732   0.18398   0.18905   0.19048   0.19111
 Alpha virt. eigenvalues --    0.19636   0.19927   0.20040   0.20882   0.21276
 Alpha virt. eigenvalues --    0.21591   0.22109   0.22230   0.22632   0.23158
 Alpha virt. eigenvalues --    0.23237   0.23570   0.23773   0.24104   0.25351
 Alpha virt. eigenvalues --    0.25994   0.26347   0.26628   0.27273   0.27632
 Alpha virt. eigenvalues --    0.28019   0.28465   0.29372   0.29603   0.30028
 Alpha virt. eigenvalues --    0.30505   0.31352   0.31944   0.32563   0.32673
 Alpha virt. eigenvalues --    0.33205   0.33704   0.34222   0.34385   0.34789
 Alpha virt. eigenvalues --    0.35331   0.35826   0.35980   0.36461   0.37467
 Alpha virt. eigenvalues --    0.38479   0.39002   0.39236   0.39588   0.39730
 Alpha virt. eigenvalues --    0.40592   0.40972   0.41113   0.41758   0.42397
 Alpha virt. eigenvalues --    0.42534   0.43207   0.43702   0.44103   0.44759
 Alpha virt. eigenvalues --    0.45880   0.46618   0.46956   0.47552   0.48020
 Alpha virt. eigenvalues --    0.49557   0.50621   0.51310   0.52405   0.53453
 Alpha virt. eigenvalues --    0.54440   0.56323   0.57002   0.58583   0.60716
 Alpha virt. eigenvalues --    0.62302   0.63129   0.64058   0.64681   0.66804
 Alpha virt. eigenvalues --    0.69719   0.70822   0.71004   0.72187   0.73005
 Alpha virt. eigenvalues --    0.73403   0.74048   0.75605   0.76849   0.77413
 Alpha virt. eigenvalues --    0.77679   0.80137   0.81910   0.82414   0.83249
 Alpha virt. eigenvalues --    0.84728   0.86205   0.86377   0.87272   0.89750
 Alpha virt. eigenvalues --    0.91116   0.91809   0.92781   0.93438   0.94096
 Alpha virt. eigenvalues --    0.95339   0.96636   0.98138   0.98282   1.00313
 Alpha virt. eigenvalues --    1.00411   1.01518   1.02228   1.03059   1.03250
 Alpha virt. eigenvalues --    1.03619   1.04168   1.04880   1.05073   1.05295
 Alpha virt. eigenvalues --    1.05478   1.06756   1.07244   1.07834   1.08129
 Alpha virt. eigenvalues --    1.08198   1.09073   1.09659   1.12730   1.13233
 Alpha virt. eigenvalues --    1.15353   1.15847   1.16744   1.18311   1.19684
 Alpha virt. eigenvalues --    1.21418   1.21489   1.22265   1.25851   1.29666
 Alpha virt. eigenvalues --    1.31100   1.33849   1.36774   1.38049   1.38410
 Alpha virt. eigenvalues --    1.40738   1.42027   1.43482   1.43705   1.45225
 Alpha virt. eigenvalues --    1.46552   1.47567   1.49397   1.53055   1.55424
 Alpha virt. eigenvalues --    1.63591   1.65862   1.68852   1.75906   1.79127
 Alpha virt. eigenvalues --    1.85153   1.90578   2.01988   8.92891
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.629650
     2  C   -0.453247
     3  C    0.359296
     4  C   -0.338263
     5  N   -0.398721
     6  C   -0.114165
     7  N   -0.310883
     8  C   -0.632092
     9  C   -0.338827
    10  C   -0.388340
    11  C    0.242984
    12  O   -0.512565
    13  O   -0.348025
    14  C   -0.609278
    15  C   -0.448710
    16  C    0.376475
    17  C   -0.330638
    18  N   -0.402067
    19  C   -0.120443
    20  N   -0.305378
    21  C   -0.612938
    22  C   -0.418179
    23  C    0.321825
    24  C   -0.329159
    25  N   -0.380614
    26  C   -0.113722
    27  N   -0.307947
    28  Zn   1.072884
    29  H    0.228961
    30  H    0.240197
    31  H    0.183322
    32  H    0.252148
    33  H    0.206400
    34  H    0.363365
    35  H    0.335636
    36  H    0.257669
    37  H    0.199034
    38  H    0.209624
    39  H    0.196863
    40  H    0.203996
    41  H    0.184889
    42  H    0.207287
    43  H    0.217316
    44  H    0.213651
    45  H    0.230680
    46  H    0.189106
    47  H    0.232826
    48  H    0.211705
    49  H    0.330104
    50  H    0.338716
    51  H    0.275530
    52  H    0.200744
    53  H    0.200085
    54  H    0.235363
    55  H    0.228810
    56  H    0.230121
    57  H    0.293597
    58  H    0.351224
    59  H    0.283198
    60  O   -0.908230
    61  H    0.382124
    62  H    0.464327
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.022831
     2  C    0.005301
     3  C    0.359296
     4  C    0.025102
     5  N   -0.063085
     6  C    0.143505
     7  N   -0.310883
     8  C   -0.026572
     9  C    0.050058
    10  C    0.036263
    11  C    0.242984
    12  O   -0.048238
    13  O   -0.348025
    14  C    0.024158
    15  C   -0.004179
    16  C    0.376475
    17  C   -0.000533
    18  N   -0.063350
    19  C    0.155087
    20  N   -0.305378
    21  C    0.023253
    22  C    0.040752
    23  C    0.321825
    24  C   -0.035562
    25  N   -0.029390
    26  C    0.169476
    27  N   -0.307947
    28  Zn   1.072884
    60  O   -0.526106
 Electronic spatial extent (au):  <R**2>=          14217.5982
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             13.6059    Y=              1.9181    Z=              5.8172  Tot=             14.9211
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -86.1644   YY=           -133.3662   ZZ=           -153.0267
   XY=             -9.0400   XZ=            -18.1458   YZ=             -1.5056
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.0213   YY=             -9.1804   ZZ=            -28.8409
   XY=             -9.0400   XZ=            -18.1458   YZ=             -1.5056
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            408.0225  YYY=             95.2095  ZZZ=            -66.3963  XYY=             20.7920
  XXY=            -16.7919  XXZ=            -49.5300  XZZ=             77.8588  YZZ=            -61.5153
  YYZ=             83.6249  XYZ=             38.8627
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7748.9097 YYYY=          -4069.7166 ZZZZ=          -2642.3412 XXXY=           -342.1342
 XXXZ=           -300.7269 YYYX=             62.7876 YYYZ=             23.1804 ZZZX=           -131.9222
 ZZZY=             -3.6093 XXYY=          -2508.6297 XXZZ=          -1972.1029 YYZZ=          -1121.7729
 XXYZ=             41.0879 YYXZ=           -115.0809 ZZXY=            -70.1173
 N-N= 3.033094427502D+03 E-N=-9.300734018271D+03  KE= 1.405448870867D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C19H33N6O3Zn1(1+)\LONG\17
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,1\C,-3.036
 850076,-2.9186789354,2.8966676281\C,-2.3913822896,-3.6777453787,1.7051
 371565\C,-1.1660697352,-2.9797036931,1.1913000113\C,-0.9662010143,-2.2
 011426519,0.0638144117\N,0.0444228559,-2.9162570214,1.9006062627\C,0.9
 191672816,-2.1168909453,1.2137700718\N,0.3311520714,-1.6571547802,0.09
 60545533\C,-4.5896023013,-0.0193240316,0.97688868\C,-4.9812141886,0.87
 5712065,-0.2196784602\C,-4.9589081718,0.1290093025,-1.5817795692\C,-3.
 5925124944,-0.4580422207,-1.8920981484\O,-2.6326352412,0.4706491764,-2
 .1202717334\O,-3.355181834,-1.6940872893,-1.8941920945\C,-1.8071452645
 ,3.9678077027,2.8018652376\C,-1.7601797301,4.167896797,1.2628830922\C,
 -0.7061558866,3.3175088775,0.6152877688\C,-0.7830775372,2.1207576087,-
 0.0768483636\N,0.6668220056,3.5955154817,0.7110377673\C,1.3673121552,2
 .5895833431,0.1003992125\N,0.5138266887,1.6701877694,-0.3794282695\C,5
 .5210466018,0.1679977842,2.2948314544\C,6.0592101426,-0.1387328323,0.8
 786985392\C,4.9521357748,-0.2358367212,-0.1354025001\C,3.5865030724,-0
 .0637053104,0.0001985749\N,5.1366296844,-0.5438469469,-1.4923470552\C,
 3.9160559759,-0.551021742,-2.1207805014\N,2.9500262986,-0.2624122375,-
 1.2377083857\Zn,0.8591732387,-0.1794265975,-1.2818639327\H,-3.94486602
 45,-3.4367879248,3.2269405043\H,-3.3111749578,-1.9002799327,2.60724235
 04\H,-2.3563918336,-2.8605391696,3.7571373851\H,-3.1096935991,-3.74496
 06287,0.8815556839\H,-2.1550131726,-4.708406741,2.0056889325\H,-1.6557
 676396,-2.0234481155,-0.7514653905\H,0.2396272089,-3.394150845,2.77143
 63483\H,1.929401049,-1.9201192422,1.5315732128\H,-3.5529641601,-0.3686
 786902,0.8850761562\H,-5.2376364751,-0.903728356,1.0316747927\H,-4.683
 5933718,0.5295045052,1.9235039866\H,-5.9942465728,1.2717099081,-0.0661
 539857\H,-4.3066661728,1.741221508,-0.2798207935\H,-5.682654272,-0.692
 6454213,-1.5738421732\H,-5.2294917643,0.8296442014,-2.3813221602\H,-2.
 0095868389,2.9197224296,3.0516087649\H,-2.6003184865,4.583726223,3.241
 3328563\H,-0.8598493114,4.2547514149,3.2771127306\H,-2.7305426717,3.90
 21452319,0.8298663719\H,-1.5945938682,5.2293934762,1.0308911327\H,-1.6
 591867941,1.5908695451,-0.420401012\H,1.069870214,4.4182944311,1.14180
 92016\H,2.4404586719,2.5709800515,0.0071037416\H,4.9851764977,1.124798
 055,2.3203899763\H,4.8452598581,-0.6222723438,2.6442479119\H,6.3514928
 608,0.2335207227,3.0055813835\H,6.6263251831,-1.080674071,0.8998630536
 \H,6.7698530467,0.6456996581,0.5801713432\H,3.0326907445,0.1907328731,
 0.8881716182\H,6.0264584143,-0.7324234788,-1.938916041\H,3.7759922607,
 -0.7611217043,-3.1691448583\O,-0.3756650009,-0.3084061634,-2.739369547
 5\H,-0.3195520118,-0.8469350313,-3.5463853738\H,-1.6585878275,0.097091
 9087,-2.4501476431\\Version=ES64L-G09RevD.01\State=1-A\HF=-1363.467537
 \RMSD=5.323e-09\RMSF=1.067e-05\Dipole=5.3653367,0.7399471,2.264388\Qua
 drupole=28.1667932,-6.9401132,-21.22668,-5.5952743,-14.2607432,-0.6506
 68\PG=C01 [X(C19H33N6O3Zn1)]\\@


 SIGN SEEN IN A RESTAURANT-
 WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE.
 Job cpu time:       0 days  5 hours 52 minutes 50.6 seconds.
 File lengths (MBytes):  RWF=     71 Int=      0 D2E=      0 Chk=     11 Scr=      1
 Normal termination of Gaussian 09 at Fri Apr 17 23:01:46 2020.
